Mrv1652305152117222D
34 38 0 0 1 0 999 V2000
0.1820 4.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5577 4.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0622 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5773 4.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9467 2.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4548 3.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2384 3.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2052 2.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 1.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0419 1.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4551 4.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7583 4.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5353 3.5100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4687 2.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 2.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6729 3.2409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2202 3.5566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0467 2.8627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8700 2.8096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7318 1.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 1.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5891 2.1762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0225 3.7486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2357 2.0701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5405 1.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1862 0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3621 1.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0375 0.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3442 3.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8117 4.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7413 2.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4124 2.1232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 3.5197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
13 1 1 0 0 0 0
13 2 1 0 0 0 0
14 7 1 0 0 0 0
14 13 1 6 0 0 0
15 5 1 0 0 0 0
16 11 1 0 0 0 0
16 15 2 0 0 0 0
17 6 1 0 0 0 0
17 16 1 0 0 0 0
18 12 1 0 0 0 0
19 14 1 0 0 0 0
20 18 1 0 0 0 0
20 19 1 0 0 0 0
21 15 1 0 0 0 0
23 3 1 1 0 0 0
23 8 1 0 0 0 0
23 9 1 0 0 0 0
23 19 1 0 0 0 0
24 4 1 6 0 0 0
24 12 1 0 0 0 0
24 17 1 0 0 0 0
24 18 1 0 0 0 0
25 10 1 0 0 0 0
25 11 1 0 0 0 0
25 20 1 0 0 0 0
25 22 1 6 0 0 0
26 21 2 0 0 0 0
27 21 1 0 0 0 0
28 22 2 0 0 0 0
29 22 1 0 0 0 0
14 30 1 1 0 0 0
17 31 1 1 0 0 0
18 32 1 6 0 0 0
19 33 1 6 0 0 0
20 34 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0025634
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12C[C@@]1(C)[C@]1([H])CCC(C(O)=O)=C1C[C@]1(CC[C@]3(C)CC[C@]([H])(C(C)C)[C@@]3([H])[C@]21[H])C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-13(2)14-7-8-23(3)9-10-25(22(28)29)11-16-15(21(26)27)5-6-17(16)24(4)12-18(24)20(25)19(14)23/h13-14,17-20H,5-12H2,1-4H3,(H,26,27)(H,28,29)/t14-,17-,18-,19+,20+,23+,24+,25+/m1/s1
> <INCHI_KEY>
VHYIXEUPLWPJOV-JZHZUCQKSA-N
> <FORMULA>
C25H36O4
> <MOLECULAR_WEIGHT>
400.559
> <EXACT_MASS>
400.261359639
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
45.25316163520635
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2R,4R,5S,11S,14S,17R,18S)-4,14-dimethyl-17-(propan-2-yl)pentacyclo[9.7.0.0^{2,4}.0^{5,9}.0^{14,18}]octadec-8-ene-8,11-dicarboxylic acid
> <ALOGPS_LOGP>
3.38
> <JCHEM_LOGP>
5.026851015999999
> <ALOGPS_LOGS>
-4.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.907666175537802
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.23993279245857
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
110.87989999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5S,11S,14S,17R,18S)-17-isopropyl-4,14-dimethylpentacyclo[9.7.0.0^{2,4}.0^{5,9}.0^{14,18}]octadec-8-ene-8,11-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$