Mrv1652305152104002D
35 36 0 0 1 0 999 V2000
0.1914 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -6.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 -1.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
12 11 1 0 0 0 0
16 1 1 0 0 0 0
16 7 2 0 0 0 0
16 8 1 0 0 0 0
17 2 1 0 0 0 0
17 9 1 0 0 0 0
17 11 2 0 0 0 0
18 3 1 0 0 0 0
18 10 2 0 0 0 0
18 14 1 0 0 0 0
19 4 1 0 0 0 0
20 13 2 0 0 0 0
20 15 1 0 0 0 0
21 13 1 0 0 0 0
22 20 1 0 0 0 0
23 22 1 0 0 0 0
24 12 1 0 0 0 0
24 21 1 0 0 0 0
24 23 1 0 0 0 0
25 14 1 0 0 0 0
26 19 2 0 0 0 0
27 21 2 0 0 0 0
22 28 1 6 0 0 0
29 15 1 0 0 0 0
29 19 1 0 0 0 0
30 23 1 0 0 0 0
30 24 1 0 0 0 0
31 7 1 0 0 0 0
32 10 1 0 0 0 0
33 11 1 0 0 0 0
22 34 1 1 0 0 0
23 35 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0009514
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC12O[C@]1([H])[C@]([H])(O)C(COC(C)=O)=CC2=O)=C(\C)CO
> <INCHI_IDENTIFIER>
InChI=1S/C24H34O6/c1-16(8-6-10-18(3)14-25)7-5-9-17(2)11-12-24-21(27)13-20(15-29-19(4)26)22(28)23(24)30-24/h7,10-11,13,22-23,25,28H,5-6,8-9,12,14-15H2,1-4H3/b16-7+,17-11+,18-10+/t22-,23-,24?/m1/s1
> <INCHI_KEY>
GZWIBJOEECGLTA-GDKWXELFSA-N
> <FORMULA>
C24H34O6
> <MOLECULAR_WEIGHT>
418.53
> <EXACT_MASS>
418.235538815
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
64
> <JCHEM_AVERAGE_POLARIZABILITY>
46.84884363716162
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[(1R,2R)-2-hydroxy-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
> <ALOGPS_LOGP>
3.09
> <JCHEM_LOGP>
2.9509937966666664
> <ALOGPS_LOGS>
-4.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.64097941607188
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.09382347303525
> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068162575387
> <JCHEM_POLAR_SURFACE_AREA>
96.36
> <JCHEM_REFRACTIVITY>
118.31779999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.17e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R)-2-hydroxy-6-[(2E,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$