Mrv0541 05061307152D          

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M  END
> <DATABASE_ID>
CHEM027816

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(COC2OCC(O)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C2O)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O15/c1-40(2)16-23-22-8-9-28-42(5)12-11-29(49)41(3,4)27(42)10-13-44(28,7)43(22,6)14-15-45(23,17-30(40)50)21-58-37-33(53)35(25(47)19-55-37)60-39-34(54)36(26(48)20-57-39)59-38-32(52)31(51)24(46)18-56-38/h8,23-39,46-54H,9-21H2,1-7H3

> <INCHI_KEY>
PUHAZANIUBMAAJ-UHFFFAOYSA-N

> <FORMULA>
C45H74O15

> <MOLECULAR_WEIGHT>
855.0601

> <EXACT_MASS>
854.502771698

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
94.19166733667615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({2-[(3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.4700564996666656

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.261068647799007

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.812740145210114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9316682391512696

> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999996

> <JCHEM_REFRACTIVITY>
214.54990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({2-[(3,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl)methoxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,5-dihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3b,21b)-12-Oleanene-3,21,28-triol 28-[arabinosyl-(1->3)-arabinosyl-(1->3)-arabinoside]

> <CAS>
243468-98-6

$$$$