Mrv0541 02241201472D
33 36 0 0 1 0 999 V2000
10.4915 -9.5977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6314 -8.3565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2019 -9.1868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6314 -9.1868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4915 -10.4194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9124 -9.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3419 -7.9456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0523 -6.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7628 -7.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9124 -7.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7810 -10.8302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3419 -7.1239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7810 -9.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2019 -8.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0523 -9.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2019 -10.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9124 -10.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0523 -8.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4732 -6.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0621 -10.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0621 -9.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4915 -8.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6314 -7.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1922 -7.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3430 -10.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7810 -11.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6314 -6.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9026 -6.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1922 -7.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5001 -11.2753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3419 -8.7417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2019 -10.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6314 -10.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
5 1 1 0 0 0 0
13 1 1 0 0 0 0
1 22 1 1 0 0 0
10 2 1 0 0 0 0
7 2 1 0 0 0 0
2 23 1 1 0 0 0
4 2 1 0 0 0 0
6 3 1 0 0 0 0
14 3 1 0 0 0 0
3 32 1 6 0 0 0
6 4 1 0 0 0 0
15 4 1 0 0 0 0
4 33 1 6 0 0 0
11 5 1 0 0 0 0
16 5 1 0 0 0 0
5 30 1 6 0 0 0
17 6 2 0 0 0 0
12 7 1 0 0 0 0
7 31 1 6 0 0 0
18 7 1 0 0 0 0
12 8 1 0 0 0 0
9 8 1 0 0 0 0
19 9 1 0 0 0 0
14 10 1 0 0 0 0
11 26 1 6 0 0 0
20 11 1 0 0 0 0
12 27 1 6 0 0 0
21 13 1 0 0 0 0
18 15 1 0 0 0 0
17 16 1 0 0 0 0
24 19 1 0 0 0 0
21 20 1 0 0 0 0
20 25 2 0 0 0 0
28 24 1 0 0 0 0
29 24 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0032941
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1
> <INCHI_KEY>
OWKGVPXWOHLTSL-LIUJFMQASA-N
> <FORMULA>
C28H46O
> <MOLECULAR_WEIGHT>
398.6642
> <EXACT_MASS>
398.354866094
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
51.341004476348076
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one
> <ALOGPS_LOGP>
7.41
> <JCHEM_LOGP>
7.863376110666668
> <ALOGPS_LOGS>
-7.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.412075660595985
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
124.16289999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.84e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one
> <JCHEM_VEBER_RULE>
1
$$$$