Mrv2104 06072104352D          

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   16.3529  -16.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9282  -16.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7595  -17.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7062  -15.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9142  -17.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0688  -15.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3798  -16.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5152  -14.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8740  -15.3507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.2731  -16.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7226  -14.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  1  1  1  0  0  0
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M  END
> <DATABASE_ID>
PHUB002060

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@]1(CCC[C@]2(C)C1=CC[C@@]13CC(CC[C@@]21O)[C@@](O)(CO)C3)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O12/c1-29(10-3-11-30(2)22(29)9-12-31-14-19(8-13-33(30,31)42)32(41,16-31)17-35)28(40)45-27-25(24(38)23(37)21(15-34)43-27)44-26(39)18-4-6-20(36)7-5-18/h4-7,9,19,21,23-25,27,34-38,41-42H,3,8,10-17H2,1-2H3/t19?,21-,23-,24+,25-,27+,29-,30-,31+,32+,33-/m1/s1

> <INCHI_KEY>
PHXOQJTVMPSDAD-RWXRVYDKSA-N

> <FORMULA>
C33H44O12

> <MOLECULAR_WEIGHT>
632.703

> <EXACT_MASS>
632.283276857

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.031326351799153426

> <JCHEM_AVERAGE_POLARIZABILITY>
64.4223780251627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl (1S,5R,9R,10S,14R)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-3-ene-5-carboxylate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.3080540309999997

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.630847098635778

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.490313918655062

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810943291502934

> <JCHEM_POLAR_SURFACE_AREA>
203.44

> <JCHEM_REFRACTIVITY>
157.2700999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyloxy)-6-(hydroxymethyl)oxan-2-yl (1S,5R,9R,10S,14R)-10,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-3-ene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$