Mrv0541 02241219062D
74 82 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
FDB020407
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C52H84O22/c1-47(2)14-15-52(46(66)74-44-40(65)37(62)35(60)27(71-44)21-69-42-38(63)32(57)24(54)19-67-42)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(33(58)25(55)20-68-45)73-43-39(64)36(61)34(59)26(18-53)70-43/h8,23-45,53-65H,9-21H2,1-7H3
> <INCHI_KEY>
NWNUTSZTAUGIGA-UHFFFAOYSA-N
> <FORMULA>
C52H84O22
> <MOLECULAR_WEIGHT>
1061.2102
> <EXACT_MASS>
1060.545424372
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
112.72009102422047
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-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-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
0.59
> <JCHEM_LOGP>
-0.9558827799999988
> <ALOGPS_LOGS>
-3.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.185806562553624
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.748579758260671
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486883992378267
> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000003
> <JCHEM_REFRACTIVITY>
252.88610000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.03e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020407
> <GENERIC_NAME>
Dulcin
$$$$