Mrv1533006041518142D
36 40 0 0 1 0 999 V2000
14.6660 -12.1456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3806 -12.5648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9520 -12.5614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6352 -11.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0980 -12.1527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3806 -13.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3659 -11.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9485 -13.3853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2268 -12.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9450 -11.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3910 -10.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1015 -11.3282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8091 -12.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0946 -12.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6590 -13.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2268 -13.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5164 -12.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8231 -10.9229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5195 -12.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5164 -13.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8462 -14.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6083 -14.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5231 -11.3386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8301 -10.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7741 -11.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2334 -10.9333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.1985 -10.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4471 -11.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0259 -12.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0313 -12.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2428 -11.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9450 -14.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0980 -10.5001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5195 -10.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0259 -10.7172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6579 -12.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 1 0 0 0
4 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 6 0 0 0
6 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 6 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
26 28 1 6 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
8 15 1 0 0 0 0
11 12 1 0 0 0 0
17 20 1 0 0 0 0
19 23 1 0 0 0 0
26 27 1 0 0 0 0
8 32 1 6 0 0 0
12 33 1 1 0 0 0
23 34 1 1 0 0 0
26 35 1 1 0 0 0
1 36 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0054510
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(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)C(C)(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1
> <INCHI_KEY>
PNJBOAVCVAVRGR-UDCAXGDQSA-N
> <FORMULA>
C30H52O
> <MOLECULAR_WEIGHT>
428.745
> <EXACT_MASS>
428.401816294
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
83
> <JCHEM_AVERAGE_POLARIZABILITY>
54.757945188547495
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(1R,2R,5S,6S,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl]propan-2-ol
> <ALOGPS_LOGP>
6.47
> <JCHEM_LOGP>
7.633342403999999
> <ALOGPS_LOGS>
-7.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.477491190507745
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8403453532719122
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
131.3744
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.34e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
diplopterol
> <JCHEM_VEBER_RULE>
1
$$$$