Mrv1652305152106172D
33 34 0 0 1 0 999 V2000
-5.9961 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9336 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 2.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0461 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 0.1105 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
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1711 3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6961 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 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
4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1250 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
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6961 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2211 -0.6039 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
8 6 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 7 1 0 0 0 0
13 12 1 0 0 0 0
16 1 1 0 0 0 0
16 2 1 0 0 0 0
16 8 2 0 0 0 0
17 3 1 0 0 0 0
17 9 1 0 0 0 0
17 10 2 0 0 0 0
18 4 1 0 0 0 0
18 11 1 0 0 0 0
18 12 2 0 0 0 0
19 5 1 0 0 0 0
20 14 2 0 0 0 0
20 15 1 0 0 0 0
21 14 1 0 0 0 0
22 20 1 0 0 0 0
23 22 1 0 0 0 0
24 13 1 0 0 0 0
24 21 1 0 0 0 0
24 23 1 0 0 0 0
25 15 1 0 0 0 0
26 19 2 0 0 0 0
27 21 2 0 0 0 0
28 19 1 0 0 0 0
22 28 1 6 0 0 0
29 23 1 0 0 0 0
29 24 1 0 0 0 0
30 10 1 0 0 0 0
31 12 1 0 0 0 0
22 32 1 1 0 0 0
23 33 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0012855
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC12O[C@]1([H])[C@]([H])(OC(C)=O)C(CO)=CC2=O)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-24-21(27)14-20(15-25)22(23(24)29-24)28-19(5)26/h8,10,12,14,22-23,25H,6-7,9,11,13,15H2,1-5H3/b17-10+,18-12+/t22-,23-,24?/m1/s1
> <INCHI_KEY>
OYNYZDMUQNAANI-XDLWMWEFSA-N
> <FORMULA>
C24H34O5
> <MOLECULAR_WEIGHT>
402.531
> <EXACT_MASS>
402.240624195
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
63
> <JCHEM_AVERAGE_POLARIZABILITY>
45.807993608254776
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R)-3-(hydroxymethyl)-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
> <ALOGPS_LOGP>
4.50
> <JCHEM_LOGP>
4.231764953333332
> <ALOGPS_LOGS>
-4.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.610450016050791
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.28960336776345
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7850596606429114
> <JCHEM_POLAR_SURFACE_AREA>
76.13
> <JCHEM_REFRACTIVITY>
116.54309999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.61e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-3-(hydroxymethyl)-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$