Mrv2104 07022107342D          

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M  END
> <DATABASE_ID>
PHUB002102

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1

> <INCHI_KEY>
CKUVNOCSBYYHIS-IRFFNABBSA-N

> <FORMULA>
C36H62O8

> <MOLECULAR_WEIGHT>
622.884

> <EXACT_MASS>
622.444468956

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.209079405301084e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
72.32796226417487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.7611021593333316

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.182298493043143

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208474411414986

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8388984516715547

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
169.64920000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$