Mrv1652306222023592D
35 38 0 0 1 0 999 V2000
6.0409 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8685 -2.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 -1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 -0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9107 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6678 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0616 -1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6755 -2.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7454 -1.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7796 -1.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -1.0396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9726 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0345 -1.8203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3586 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 -0.6271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4483 -0.3495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6136 -1.3057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4206 -1.4772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0004 -0.9626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8415 -1.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 -1.4521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5865 -1.2072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1037 0.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4459 -0.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1934 -1.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1656 -0.6926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
12 11 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
18 1 1 0 0 0 0
18 2 1 0 0 0 0
19 3 2 0 0 0 0
19 7 1 0 0 0 0
19 18 1 0 0 0 0
20 4 1 6 0 0 0
20 8 1 0 0 0 0
21 9 2 0 0 0 0
21 17 1 0 0 0 0
22 13 1 0 0 0 0
22 17 1 0 0 0 0
23 10 1 0 0 0 0
24 11 1 0 0 0 0
24 20 1 6 0 0 0
25 12 1 0 0 0 0
25 23 1 0 0 0 0
26 14 1 0 0 0 0
26 23 1 0 0 0 0
27 5 1 6 0 0 0
27 15 1 0 0 0 0
27 21 1 0 0 0 0
27 26 1 0 0 0 0
28 6 1 6 0 0 0
28 16 1 0 0 0 0
28 24 1 0 0 0 0
28 25 1 0 0 0 0
22 29 1 6 0 0 0
20 30 1 1 0 0 0
22 31 1 1 0 0 0
32 23 1 0 0 0 0
24 33 1 1 0 0 0
25 34 1 1 0 0 0
26 35 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0051522
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2([H])C3([H])CC=C4C[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22-,23?,24+,25-,26-,27-,28+/m0/s1
> <INCHI_KEY>
INDVLXYUCBVVKW-CPEKGPMFSA-N
> <FORMULA>
C28H46O
> <MOLECULAR_WEIGHT>
398.6642
> <EXACT_MASS>
398.354866094
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
51.01950743583209
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol
> <ALOGPS_LOGP>
6.61
> <JCHEM_LOGP>
7.052262316
> <ALOGPS_LOGS>
-6.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
124.94259999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.90e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol
> <JCHEM_VEBER_RULE>
1
$$$$