Mrv0541 01241302372D          

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M  END
> <DATABASE_ID>
CHEM031331

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H72O17/c1-46(2)19-20-51(45(62)68-44-41(36(56)29(53)24-64-44)66-35(55)14-10-25-9-12-28(52)30(21-25)63-8)27(22-46)26-11-13-32-48(5)17-16-34(65-43-39(59)37(57)38(58)40(67-43)42(60)61)47(3,4)31(48)15-18-49(32,6)50(26,7)23-33(51)54/h9-12,14,21,27,29,31-34,36-41,43-44,52-54,56-59H,13,15-20,22-24H2,1-8H3,(H,60,61)/b14-10+/t27-,29+,31?,32?,33+,34-,36-,37-,38-,39+,40-,41+,43+,44-,48-,49+,50+,51+/m0/s1

> <INCHI_KEY>
CQLXSSXKONOTMU-MTTIROAVSA-N

> <FORMULA>
C51H72O17

> <MOLECULAR_WEIGHT>
957.1072

> <EXACT_MASS>
956.476950878

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
103.26289375234222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.848382238000001

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.865331611476654

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5941203864045113

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5273305132422133

> <JCHEM_POLAR_SURFACE_AREA>
268.42999999999995

> <JCHEM_REFRACTIVITY>
241.90120000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tragopogonsaponin C

> <CAS>
13436-66-3

$$$$