Mrv1652306222023402D          

 57 62  0  0  1  0            999 V2000
    0.0436    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    5.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    4.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    4.8267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3788    4.2110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9584    0.4074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8885    1.3958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9010    4.4556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6890    4.6636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9481    3.6319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0478    4.2926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2583    3.1793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0949    3.4689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5215    3.5504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5949    3.0163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4601   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    1.1940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7639    0.2295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2894    0.7418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2376    1.7401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8069    6.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    4.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    4.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    5.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    3.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    4.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054    2.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -1.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    4.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    3.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    3.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540    5.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    5.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    0.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851    1.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    4.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    5.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113    4.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420    3.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    2.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    3.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    2.7268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419    2.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 15  1  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  1  0  0  0
 17 13  1  1  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 29  2  1  1  0  0  0
 29  7  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30  3  1  6  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 28  1  1  0  0  0
 31  9  1  0  0  0  0
 31 11  1  0  0  0  0
 31 14  1  1  0  0  0
 31 19  1  0  0  0  0
 32 10  1  0  0  0  0
 32 14  1  0  0  0  0
 32 15  1  0  0  0  0
 33 12  1  0  0  0  0
 34 13  1  0  0  0  0
 20 35  1  6  0  0  0
 21 36  1  6  0  0  0
 22 37  1  6  0  0  0
 23 38  1  6  0  0  0
 24 39  1  6  0  0  0
 40 28  2  0  0  0  0
 41 28  1  0  0  0  0
 42 16  1  0  0  0  0
 42 26  1  0  0  0  0
 43 17  1  0  0  0  0
 43 27  1  0  0  0  0
 25 44  1  6  0  0  0
 26 44  1  1  0  0  0
 27 45  1  1  0  0  0
 32 45  1  1  0  0  0
 16 46  1  6  0  0  0
 17 47  1  6  0  0  0
 18 48  1  6  0  0  0
 19 49  1  6  0  0  0
 20 50  1  1  0  0  0
 21 51  1  1  0  0  0
 22 52  1  6  0  0  0
 23 53  1  6  0  0  0
 24 54  1  1  0  0  0
 25 55  1  1  0  0  0
 26 56  1  6  0  0  0
 27 57  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB005050

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]2([H])O[C@@]23C[C@]4(CC2=C)CC[C@]2([H])[C@@](C)(CCC[C@@]2(C)[C@]4([H])CC3)C(O)=O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1

> <INCHI_KEY>
OMHUCGDTACNQEX-OSHKXICASA-N

> <FORMULA>
C32H50O13

> <MOLECULAR_WEIGHT>
642.739

> <EXACT_MASS>
642.32514167

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
65.80318609353593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
0.106859708000001

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.08984615946298

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.590477835538766

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576687362

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
153.71830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005050

> <GENERIC_NAME>
Steviobioside

$$$$