Mrv0541 02241220212D
76 85 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
FDB010751
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(COC(C)=O)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3
> <INCHI_KEY>
JCNHTOHJIDUGID-UHFFFAOYSA-N
> <FORMULA>
C54H86O22
> <MOLECULAR_WEIGHT>
1087.2474
> <EXACT_MASS>
1086.561074436
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
114.92457082893225
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{3,4-dihydroxy-6-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl acetate
> <ALOGPS_LOGP>
0.99
> <JCHEM_LOGP>
0.5867205786666688
> <ALOGPS_LOGS>
-3.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.333520091517485
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.866125457689806
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5337460770079954
> <JCHEM_POLAR_SURFACE_AREA>
320.9
> <JCHEM_REFRACTIVITY>
260.14740000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.41e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{3,4-dihydroxy-6-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010751
> <GENERIC_NAME>
Acetyljujuboside B
$$$$