Mrv2104 07012113442D          

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M  END
> <DATABASE_ID>
PHUB002096

> <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)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1

> <INCHI_KEY>
SWIROVJVGRGSPO-JBVRGBGGSA-N

> <FORMULA>
C42H72O13

> <MOLECULAR_WEIGHT>
785.025

> <EXACT_MASS>
784.497292378

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.223457386309942e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
88.11467274295057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <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-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.9902665136666664

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430463049230038

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909325785602055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440417778

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999998

> <JCHEM_REFRACTIVITY>
202.06250000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.82e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$