Mrv1652305152117242D
33 33 0 0 1 0 999 V2000
-0.0997 7.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 4.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7497 7.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 5.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 0.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 7.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7497 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 2.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 1.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7497 3.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 1.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7497 4.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 4.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 7.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 5.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7497 6.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5747 6.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 3.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 1.5268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5298 -0.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9247 6.3451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3028 1.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 4 0 0 0
10 9 2 0 0 0 0
11 9 1 4 0 0 0
10 12 1 4 0 0 0
13 11 2 0 0 0 0
15 2 1 4 0 0 0
15 12 2 0 0 0 0
14 15 1 4 0 0 0
16 3 1 0 0 0 0
16 8 2 0 0 0 0
17 4 1 0 0 0 0
17 14 2 0 0 0 0
18 5 1 1 0 0 0
19 6 1 6 0 0 0
20 16 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 6 0 0 0
22 18 1 0 0 0 0
23 19 1 0 0 0 0
24 7 1 6 0 0 0
24 13 1 1 0 0 0
24 19 1 0 0 0 0
24 21 1 0 0 0 0
25 20 1 0 0 0 0
26 22 2 0 0 0 0
27 22 1 0 0 0 0
28 23 2 0 0 0 0
29 21 1 0 0 0 0
29 23 1 0 0 0 0
18 30 1 6 0 0 0
19 31 1 1 0 0 0
32 20 1 0 0 0 0
21 33 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0025675
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(O)(C(C)=CC)C(C)=CC(C)=CC=CC=C[C@]1(C)[C@@]([H])(C)C(=O)O[C@@]1([H])[C@@]([H])(C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-8-16(3)20(25)17(4)14-15(2)12-10-9-11-13-24(7)19(6)23(28)29-21(24)18(5)22(26)27/h8-14,18-21,25H,1-7H3,(H,26,27)/t18-,19+,20?,21+,24-/m1/s1
> <INCHI_KEY>
LLPMFUMHVUYYMI-DRIUQXDWSA-N
> <FORMULA>
C24H34O5
> <MOLECULAR_WEIGHT>
402.531
> <EXACT_MASS>
402.240624195
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
63
> <JCHEM_AVERAGE_POLARIZABILITY>
45.21289212885396
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R)-2-[(2S,3R,4R)-3-(9-hydroxy-6,8,10-trimethyldodeca-1,3,5,7,10-pentaen-1-yl)-3,4-dimethyl-5-oxooxolan-2-yl]propanoic acid
> <ALOGPS_LOGP>
4.81
> <JCHEM_LOGP>
4.4890878930000016
> <ALOGPS_LOGS>
-4.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.17914874943624
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.419011720742425
> <JCHEM_PKA_STRONGEST_BASIC>
-1.4082400830587463
> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001
> <JCHEM_REFRACTIVITY>
119.18249999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.28e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,3R,4R)-3-(9-hydroxy-6,8,10-trimethyldodeca-1,3,5,7,10-pentaen-1-yl)-3,4-dimethyl-5-oxooxolan-2-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$