Mrv1652305152117342D
38 41 0 0 1 0 999 V2000
-3.2228 -1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8992 -0.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6010 -2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1616 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3377 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8218 -3.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2774 -2.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 -3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9620 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7104 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5544 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4055 -1.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0946 -2.1509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1493 -3.1408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2423 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 -2.4895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8059 -2.2259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2741 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8983 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 -2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1817 -2.5163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4620 -1.7404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0544 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6468 0.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0648 -0.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 -0.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7710 -1.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 -3.6793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7837 -2.9151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 -3.7922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4531 -2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 -1.4499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 2 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
17 1 1 0 0 0 0
17 2 1 0 0 0 0
18 3 1 6 0 0 0
18 7 1 0 0 0 0
18 17 1 0 0 0 0
19 4 1 6 0 0 0
19 8 1 0 0 0 0
20 9 1 0 0 0 0
20 15 1 0 0 0 0
21 11 1 0 0 0 0
21 19 1 1 0 0 0
22 10 1 0 0 0 0
23 16 2 0 0 0 0
23 22 1 0 0 0 0
24 15 2 0 0 0 0
25 16 1 0 0 0 0
25 24 1 0 0 0 0
26 5 1 1 0 0 0
26 12 1 0 0 0 0
26 22 1 0 0 0 0
26 24 1 0 0 0 0
27 6 1 1 0 0 0
27 13 1 0 0 0 0
27 21 1 0 0 0 0
28 14 1 0 0 0 0
28 23 1 0 0 0 0
28 27 1 0 0 0 0
29 20 2 0 0 0 0
30 25 2 0 0 0 0
28 32 1 6 0 0 0
32 31 1 0 0 0 0
33 7 1 0 0 0 0
34 8 1 0 0 0 0
18 35 1 1 0 0 0
19 36 1 1 0 0 0
21 37 1 6 0 0 0
22 38 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0025858
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2(OO)C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@]([H])(C)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C28H40O4/c1-17(2)18(3)7-8-19(4)21-11-14-28(32-31)23-16-25(30)24-15-20(29)9-12-26(24,5)22(23)10-13-27(21,28)6/h7-8,15-19,21-22,31H,9-14H2,1-6H3/b8-7+/t18-,19+,21+,22-,26+,27+,28+/m0/s1
> <INCHI_KEY>
OTWHNGVOOHULFH-XOAGXEAJSA-N
> <FORMULA>
C28H40O4
> <MOLECULAR_WEIGHT>
440.624
> <EXACT_MASS>
440.292659768
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
51.92562959096026
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-11-hydroperoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,9-diene-5,8-dione
> <ALOGPS_LOGP>
4.89
> <JCHEM_LOGP>
6.338057794333334
> <ALOGPS_LOGS>
-5.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.803980489904674
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.694136251911807
> <JCHEM_PKA_STRONGEST_BASIC>
-4.244784216005345
> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001
> <JCHEM_REFRACTIVITY>
129.47449999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.62e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,11S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-11-hydroperoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,9-diene-5,8-dione
> <JCHEM_VEBER_RULE>
0
$$$$