Mrv0541 02241208122D          

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M  END
> <DATABASE_ID>
CHEM032846

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O13/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(39(5,19-42)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(44)17-36)52-35-32(29(47)28(46)31(53-35)33(49)50)54-34-30(48)27(45)22(43)18-51-34/h8,21-32,34-35,42-48H,9-19H2,1-7H3,(H,49,50)

> <INCHI_KEY>
LASVNNIDKPXXMG-UHFFFAOYSA-N

> <FORMULA>
C41H66O13

> <MOLECULAR_WEIGHT>
766.9549

> <EXACT_MASS>
766.450342198

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
84.53029731713337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,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}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.3004967993333323

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.128801450613015

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.412789670756393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7857237608656895

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
193.92900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Soyasaponin IV

> <CAS>
108906-97-4

$$$$