Mrv0541 05061310042D          

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M  END
> <DATABASE_ID>
CHEM031325

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C2(C)CC3)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O14/c1-19-26(46)28(48)29(49)33(53-19)54-30-27(47)24(45)17-52-34(30)55-35(51)41-12-10-36(2,3)14-21(41)20-8-9-25-37(4)15-23(44)32(50)38(5,18-42)31(37)22(43)16-40(25,7)39(20,6)11-13-41/h8,19,21-34,42-50H,9-18H2,1-7H3

> <INCHI_KEY>
XOBTZVANUMVPCS-UHFFFAOYSA-N

> <FORMULA>
C41H66O14

> <MOLECULAR_WEIGHT>
782.9543

> <EXACT_MASS>
782.44525682

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
84.36615035690366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.5687350423333348

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.733389644631508

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.110600297865176

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847813504028303

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
195.69150000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Madlongiside D

> <CAS>
58019-21-9

$$$$