Mrv2104 02162409522D          

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M  END
> <DATABASE_ID>
PHUB000005

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)CC(=O)OC1C(OC2CC(C3CCC45CC(CCC4C3(C)C2)C(=C)C5O)C(O)=O)OC(CO)C(OS(O)(=O)=O)C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)

> <INCHI_KEY>
FYQXODZRNSCOTR-UHFFFAOYSA-N

> <FORMULA>
C30H46O16S2

> <MOLECULAR_WEIGHT>
726.8

> <EXACT_MASS>
726.222727749

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.999146063971878

> <JCHEM_AVERAGE_POLARIZABILITY>
71.79567334347809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_LOGP>
-1.6925068983436593

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.6652901494888706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.289110357343204

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6850337576428408

> <JCHEM_POLAR_SURFACE_AREA>
249.71999999999994

> <JCHEM_REFRACTIVITY>
161.21850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$