Mrv1652305152100262D
84 86 0 0 1 0 999 V2000
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17.1473 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
MMDBc0004489
> <DATABASE_NAME>
MIME
> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)CCCC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C57H86O7/c1-40(2)23-16-14-13-15-17-31-51(58)62-39-50-52(59)53(60)54(61)55(64-50)63-47-37-46(8)49(57(11,12)38-47)35-33-44(6)29-21-27-42(4)25-19-18-24-41(3)26-20-28-43(5)32-34-48-45(7)30-22-36-56(48,9)10/h18-21,24-29,32-35,40,47,50,52-55,59-61H,13-17,22-23,30-31,36-39H2,1-12H3/b19-18+,26-20+,27-21+,34-32+,35-33+,41-24+,42-25+,43-28+,44-29+/t47-,50?,52?,53?,54?,55?/m1/s1
> <INCHI_KEY>
AOPPEYCPJLSBEA-QANPBWBJSA-N
> <FORMULA>
C57H86O7
> <MOLECULAR_WEIGHT>
883.308
> <EXACT_MASS>
882.637355109
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
111.36480452423919
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 9-methyldecanoate
> <ALOGPS_LOGP>
9.43
> <JCHEM_LOGP>
12.507187936000005
> <ALOGPS_LOGS>
-6.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.214807934577134
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21216607349459
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850981042167
> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002
> <JCHEM_REFRACTIVITY>
276.2285999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.98e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 9-methyldecanoate
> <JCHEM_VEBER_RULE>
0
$$$$