Mrv1652305152109372D
36 39 0 0 1 0 999 V2000
8.1843 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4698 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7553 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6649 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 -2.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2749 -3.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7569 -2.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1068 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0409 -2.2771 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
1.2327 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4258 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8112 -1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0819 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4679 -3.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0042 -0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8888 -2.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4698 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7553 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -2.2771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8974 -1.8646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5298 -2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7848 -1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1708 -2.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8911 -3.0578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6362 -2.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7229 -2.7147 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1438 -2.2001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5917 -1.5870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6981 -3.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -2.6896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5893 -1.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3812 -1.4885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 -2.4447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
13 12 1 0 0 0 0
17 16 1 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
20 1 1 0 0 0 0
20 2 1 0 0 0 0
21 3 2 0 0 0 0
21 10 1 0 0 0 0
21 20 1 0 0 0 0
22 4 1 1 0 0 0
22 11 1 0 0 0 0
23 14 1 0 0 0 0
23 22 1 6 0 0 0
24 15 1 0 0 0 0
25 12 1 0 0 0 0
25 24 2 0 0 0 0
26 13 1 0 0 0 0
27 16 1 0 0 0 0
28 5 1 0 0 0 0
28 6 1 0 0 0 0
28 26 1 0 0 0 0
28 27 1 0 0 0 0
29 7 1 6 0 0 0
29 17 1 0 0 0 0
29 24 1 0 0 0 0
29 26 1 0 0 0 0
30 8 1 6 0 0 0
30 19 1 0 0 0 0
30 23 1 0 0 0 0
31 9 1 1 0 0 0
31 18 1 0 0 0 0
31 25 1 0 0 0 0
31 30 1 0 0 0 0
27 32 1 6 0 0 0
22 33 1 6 0 0 0
23 34 1 1 0 0 0
35 26 1 0 0 0 0
27 36 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0017170
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C(C)(C)C1([H])CC3
> <INCHI_IDENTIFIER>
InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26?,27+,29-,30-,31+/m1/s1
> <INCHI_KEY>
XJLZCPIILZRCPS-BGIAOWSUSA-N
> <FORMULA>
C31H52O
> <MOLECULAR_WEIGHT>
440.756
> <EXACT_MASS>
440.401816294
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
84
> <JCHEM_AVERAGE_POLARIZABILITY>
56.89187468697067
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol
> <ALOGPS_LOGP>
7.85
> <JCHEM_LOGP>
8.051625287666667
> <ALOGPS_LOGS>
-6.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553786825962863
> <JCHEM_PKA_STRONGEST_BASIC>
-0.806973642323843
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
138.02079999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.76e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol
> <JCHEM_VEBER_RULE>
1
$$$$