Mrv1652305152100472D
32 35 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
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
-2.4825 -2.4333 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
-1.6755 -2.2618 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
-0.0616 -1.9188 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 2 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
-1.4206 -1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 -1.3057 0.0000 C 0 0 0 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
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
2.4459 -0.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0366 0.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
10 8 2 0 0 0 0
11 9 1 0 0 0 0
13 12 1 0 0 0 0
15 14 1 0 0 0 0
17 1 1 0 0 0 0
17 2 1 0 0 0 0
18 3 2 0 0 0 0
18 6 1 0 0 0 0
18 17 1 0 0 0 0
19 4 1 1 0 0 0
19 7 1 0 0 0 0
20 8 1 0 0 0 0
20 16 1 0 0 0 0
21 9 1 0 0 0 0
21 16 1 0 0 0 0
22 11 1 0 0 0 0
22 20 2 0 0 0 0
23 14 1 0 0 0 0
23 22 1 0 0 0 0
24 10 1 0 0 0 0
24 23 2 0 0 0 0
25 12 1 0 0 0 0
25 19 1 6 0 0 0
26 13 1 0 0 0 0
26 24 1 0 0 0 0
27 5 1 6 0 0 0
27 15 1 0 0 0 0
27 25 1 0 0 0 0
27 26 1 0 0 0 0
21 28 1 6 0 0 0
19 29 1 6 0 0 0
21 30 1 1 0 0 0
25 31 1 1 0 0 0
26 32 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0005055
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)C1=C(C[C@@]([H])(O)CC1)C=C3
> <INCHI_IDENTIFIER>
InChI=1S/C27H40O/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h8,10,17,19,21,25-26,28H,3,6-7,9,11-16H2,1-2,4-5H3/t19-,21+,25-,26+,27-/m1/s1
> <INCHI_KEY>
KDPTUANESCCNQL-QBRUDOHGSA-N
> <FORMULA>
C27H40O
> <MOLECULAR_WEIGHT>
380.616
> <EXACT_MASS>
380.307915908
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
68
> <JCHEM_AVERAGE_POLARIZABILITY>
48.894322173979
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5S,11R,14R,15R)-15-methyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8-trien-5-ol
> <ALOGPS_LOGP>
6.64
> <JCHEM_LOGP>
7.369237675333334
> <ALOGPS_LOGS>
-6.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.157368878533337
> <JCHEM_PKA_STRONGEST_BASIC>
-2.729966852529518
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
120.03989999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.26e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,11R,14R,15R)-15-methyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2(7),8-trien-5-ol
> <JCHEM_VEBER_RULE>
1
$$$$