Mrv1652305142122402D
38 42 0 0 1 0 999 V2000
5.8143 -0.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1725 0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2460 0.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7775 2.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2265 2.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4964 0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9994 0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4233 2.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 2.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0514 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4259 2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1463 0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 0.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7542 0.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8249 1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4016 2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6672 2.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3213 0.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6715 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3756 0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9735 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3521 1.1884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5478 1.0046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4233 0.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2996 1.7002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6498 1.6751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4016 0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1245 1.7127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8249 1.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8980 0.9795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0731 0.9670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1563 0.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5949 0.1031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1507 0.3884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7229 0.9921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 0.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4747 1.6876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2482 0.9544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0 0 0 0
15 8 1 0 0 0 0
16 8 1 0 0 0 0
17 11 1 0 0 0 0
18 12 1 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
21 1 1 0 0 0 0
21 14 1 0 0 0 0
22 11 1 0 0 0 0
22 21 1 6 0 0 0
23 12 1 0 0 0 0
23 22 1 0 0 0 0
24 13 1 0 0 0 0
25 9 1 0 0 0 0
26 10 1 0 0 0 0
27 2 1 0 0 0 0
27 3 1 0 0 0 0
27 15 1 0 0 0 0
27 24 1 0 0 0 0
28 4 1 6 0 0 0
28 17 1 0 0 0 0
28 23 1 0 0 0 0
28 25 1 0 0 0 0
29 5 1 1 0 0 0
29 16 1 0 0 0 0
29 24 1 0 0 0 0
29 26 1 0 0 0 0
30 6 1 6 0 0 0
30 18 1 0 0 0 0
30 25 1 0 0 0 0
31 7 1 1 0 0 0
31 19 1 0 0 0 0
31 26 1 0 0 0 0
31 30 1 0 0 0 0
32 20 1 0 0 0 0
33 21 1 0 0 0 0
22 34 1 1 0 0 0
23 35 1 1 0 0 0
24 36 1 6 0 0 0
25 37 1 1 0 0 0
26 38 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0002186
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(C)(CCO)[C@@]1([H])CC[C@@]2(C)[C@@]1([H])CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CCCC(C)(C)[C@]3([H])CC[C@@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C31H54O/c1-21(14-20-32)22-11-17-28(4)23(22)12-18-30(6)25(28)9-10-26-29(5)16-8-15-27(2,3)24(29)13-19-31(26,30)7/h21-26,32H,8-20H2,1-7H3/t21?,22-,23+,24+,25-,26-,28+,29+,30-,31-/m1/s1
> <INCHI_KEY>
HGMOWIBJGQXEIN-HDBRRRMTSA-N
> <FORMULA>
C31H54O
> <MOLECULAR_WEIGHT>
442.772
> <EXACT_MASS>
442.417466359
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
86
> <JCHEM_AVERAGE_POLARIZABILITY>
57.183624707913545
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]butan-1-ol
> <ALOGPS_LOGP>
6.57
> <JCHEM_LOGP>
8.034393407333335
> <ALOGPS_LOGS>
-7.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.086616997393985
> <JCHEM_PKA_STRONGEST_BASIC>
-1.8861137253398708
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
136.14499999999992
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.70e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,5S,6R,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]butan-1-ol
> <JCHEM_VEBER_RULE>
1
$$$$