Mrv1652305152117422D
34 37 0 0 1 0 999 V2000
5.3818 4.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 3.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 5.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 3.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5276 2.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9544 3.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2384 3.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 4.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0087 5.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2018 5.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7206 3.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3346 2.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0864 3.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4386 3.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3767 4.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 3.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 4.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 3.8951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6316 4.0705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6936 3.1144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0950 4.3076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2107 4.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2726 3.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5697 5.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0177 4.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0796 3.4574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3413 3.9720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5005 2.9428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3148 5.8113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 3.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8247 4.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2456 3.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 4.7569 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
13 11 1 0 0 0 0
14 12 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 7 1 0 0 0 0
18 17 1 0 0 0 0
19 4 1 1 0 0 0
19 8 1 0 0 0 0
20 15 1 0 0 0 0
20 16 1 0 0 0 0
21 11 1 0 0 0 0
21 15 1 0 0 0 0
22 9 1 0 0 0 0
22 19 1 6 0 0 0
23 10 2 0 0 0 0
24 12 1 0 0 0 0
25 16 1 0 0 0 0
26 23 1 0 0 0 0
26 24 2 0 0 0 0
26 25 1 0 0 0 0
27 5 1 6 0 0 0
27 13 1 0 0 0 0
27 20 1 0 0 0 0
27 24 1 0 0 0 0
28 6 1 6 0 0 0
28 14 1 0 0 0 0
28 22 1 0 0 0 0
28 23 1 0 0 0 0
21 29 1 6 0 0 0
30 25 2 0 0 0 0
19 31 1 6 0 0 0
20 32 1 1 0 0 0
21 33 1 1 0 0 0
22 34 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0026000
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@]([H])(O)C[C@]1([H])CC3=O
> <INCHI_IDENTIFIER>
InChI=1S/C28H42O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h10,17,19-22,29H,3,7-9,11-16H2,1-2,4-6H3/t19-,20-,21+,22-,27+,28-/m1/s1
> <INCHI_KEY>
RSKIYANMYYETSH-JCUDMMKQSA-N
> <FORMULA>
C28H42O2
> <MOLECULAR_WEIGHT>
410.642
> <EXACT_MASS>
410.318480592
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
50.92005354781972
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,7R,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-9-one
> <ALOGPS_LOGP>
6.19
> <JCHEM_LOGP>
5.935741648666667
> <ALOGPS_LOGS>
-5.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.427018813168576
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2997482302037922
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
126.21919999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.41e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-9-one
> <JCHEM_VEBER_RULE>
1
$$$$