Mrv0541 05061312162D
65 72 0 0 0 0 999 V2000
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-5.0018 2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2867 -1.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 -0.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4293 0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 3.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1443 2.3533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 -1.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 -0.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0016 -0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7154 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8579 0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 0.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4279 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 0.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6737 -2.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB020798
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-39-36(58)34(56)32(54)26(19-49)62-39)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(44(4,21-50)27(43)9-12-46(28,45)6)63-40-37(30(52)24(51)20-60-40)64-38-35(57)33(55)31(53)25(18-48)61-38/h7,23-40,48-58H,8-21H2,1-6H3
> <INCHI_KEY>
KOQPPOSSMNKJPO-UHFFFAOYSA-N
> <FORMULA>
C47H76O18
> <MOLECULAR_WEIGHT>
929.0955
> <EXACT_MASS>
928.503165628
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
99.98614020002476
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-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>
1.04
> <JCHEM_LOGP>
0.13465783399999778
> <ALOGPS_LOGS>
-3.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.330609866288306
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.854779760885062
> <JCHEM_PKA_STRONGEST_BASIC>
-3.526877458906397
> <JCHEM_POLAR_SURFACE_AREA>
294.97999999999996
> <JCHEM_REFRACTIVITY>
226.6945
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.03e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-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
> <FOODB_ID>
FDB020798
> <GENERIC_NAME>
Medicoside F
$$$$