Mrv0541 05061305472D
101112 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
FDB003183
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)CC3)C(O)C(OC2OCC(O)C(O)C2O)C1OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C68H110O33/c1-26-50(96-57-48(85)51(32(74)25-90-57)97-55-45(82)38(75)29(71)22-88-55)52(98-56-46(83)39(76)30(72)23-89-56)49(86)59(92-26)99-53-40(77)31(73)24-91-60(53)101-62(87)68-17-15-63(2,3)19-28(68)27-9-10-36-65(6)13-12-37(64(4,5)35(65)11-14-67(36,8)66(27,7)16-18-68)95-61-54(44(81)42(79)34(21-70)94-61)100-58-47(84)43(80)41(78)33(20-69)93-58/h9,26,28-61,69-86H,10-25H2,1-8H3
> <INCHI_KEY>
QWABEDSRNSIDQD-UHFFFAOYSA-N
> <FORMULA>
C68H110O33
> <MOLECULAR_WEIGHT>
1455.5812
> <EXACT_MASS>
1454.692936046
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
149.7536922458798
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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>
0.31
> <JCHEM_LOGP>
-2.7299987993333303
> <ALOGPS_LOGS>
-2.62
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.991681615843044
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.60965992754095
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428906265
> <JCHEM_POLAR_SURFACE_AREA>
510.4300000000003
> <JCHEM_REFRACTIVITY>
335.1417999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.46e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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>
FDB003183
> <GENERIC_NAME>
Acutoside G
$$$$