Mrv0541 05061308052D          

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M  END
> <DATABASE_ID>
CHEM028806

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CO)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O12/c1-35(19-41)15-22-21-7-8-26-37(3)11-10-28(51-34-31(48)32(24(44)18-50-34)52-33-30(47)29(46)23(43)17-49-33)38(4,20-42)25(37)9-12-40(26,6)39(21,5)14-13-36(22,2)27(45)16-35/h7,22-34,41-48H,8-20H2,1-6H3

> <INCHI_KEY>
IIGCLRZFLHHLGL-UHFFFAOYSA-N

> <FORMULA>
C40H66O12

> <MOLECULAR_WEIGHT>
738.9448

> <EXACT_MASS>
738.455427576

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
83.49164151925176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3,5-dihydroxy-2-{[9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxan-4-yl)oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.329786046666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.521149167119106

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.976228824909429

> <JCHEM_PKA_STRONGEST_BASIC>
-2.749324019300662

> <JCHEM_POLAR_SURFACE_AREA>
198.75999999999996

> <JCHEM_REFRACTIVITY>
189.87380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3b,22a)-12-Oleanene-3,22,24,29-tetrol 3-[arabinosyl-(1->3)-arabinoside]

> <CAS>
211944-26-2

$$$$