Mrv1652305152102162D
62 63 0 0 1 0 999 V2000
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-5.0013 -25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8612 -14.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4269 -25.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9572 -26.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5724 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -25.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7158 -26.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4302 -27.6375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1447 -27.2250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -26.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0013 -18.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8592 -26.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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19 13 1 0 0 0 0
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23 21 2 0 0 0 0
24 22 2 0 0 0 0
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27 2 1 0 0 0 0
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28 3 1 0 0 0 0
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38 62 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0006905
> <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(=O)[C@@]([H])(O)[C@]([H])(O)C1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C(=O)[C@@]([H])(O)CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H52O5/c1-26(17-13-19-28(3)21-23-32-30(5)35(42)34(41)25-39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)36(43)37(44)38(45)40(33,9)10/h11-24,34,37-38,41,44-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,37+,38-/m0/s1
> <INCHI_KEY>
FHWKCLRYHASIMG-JXBZEQIMSA-N
> <FORMULA>
C40H52O5
> <MOLECULAR_WEIGHT>
612.851
> <EXACT_MASS>
612.381474774
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
97
> <JCHEM_AVERAGE_POLARIZABILITY>
74.79933619685414
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,6S)-5,6-dihydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
> <ALOGPS_LOGP>
6.61
> <JCHEM_LOGP>
7.128386388999999
> <ALOGPS_LOGS>
-5.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.370446565378789
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.324550624366022
> <JCHEM_PKA_STRONGEST_BASIC>
-3.450950991443892
> <JCHEM_POLAR_SURFACE_AREA>
94.83
> <JCHEM_REFRACTIVITY>
197.19010000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.37e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S)-5,6-dihydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
> <JCHEM_VEBER_RULE>
0
$$$$