Mrv1652305152110412D
24 27 0 0 1 0 999 V2000
3.0239 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2628 2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3134 2.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2911 0.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9536 2.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8857 0.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6179 2.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7964 2.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8015 1.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1818 0.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6509 0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3145 0.7450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9443 2.1145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8957 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6537 1.6934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4752 1.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4724 0.8885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6151 1.9911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3245 1.5700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1863 2.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3045 -0.0799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5640 2.6591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8960 1.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 2 0 0 0 0
9 8 1 0 0 0 0
11 10 1 0 0 0 0
13 1 1 6 0 0 0
13 6 1 0 0 0 0
14 8 1 0 0 0 0
15 7 1 0 0 0 0
16 14 1 0 0 0 0
17 2 1 0 0 0 0
17 3 1 0 0 0 0
17 10 1 0 0 0 0
17 16 1 0 0 0 0
18 4 1 6 0 0 0
18 11 1 0 0 0 0
18 12 1 0 0 0 0
18 16 1 0 0 0 0
19 5 1 6 0 0 0
19 9 1 0 0 0 0
19 15 1 0 0 0 0
20 12 1 6 0 0 0
20 13 1 0 0 0 0
20 14 1 0 0 0 0
20 19 1 0 0 0 0
21 15 2 0 0 0 0
13 22 1 1 0 0 0
14 23 1 1 0 0 0
16 24 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0018507
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12CC[C@]3(C)C(=O)C=C[C@@]([H])(C)[C@]13C[C@]1(C)CCC(C)(C)[C@]21[H]
> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-13-6-7-15(21)19(5)9-8-14-16-17(2,3)10-11-18(16,4)12-20(13,14)19/h6-7,13-14,16H,8-12H2,1-5H3/t13-,14-,16+,18+,19-,20-/m1/s1
> <INCHI_KEY>
VXFNKFSIMARUMG-YHUSEBDRSA-N
> <FORMULA>
C20H30O
> <MOLECULAR_WEIGHT>
286.459
> <EXACT_MASS>
286.229665586
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
34.00258878902273
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,6S,9R,10S,14S)-2,6,11,11,14-pentamethyltetracyclo[7.6.0.0^{1,6}.0^{10,14}]pentadec-3-en-5-one
> <ALOGPS_LOGP>
4.31
> <JCHEM_LOGP>
5.149802559666666
> <ALOGPS_LOGS>
-6.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.324976069502036
> <JCHEM_PKA_STRONGEST_BASIC>
-4.950146120742504
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
87.52949999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.76e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S,9R,10S,14S)-2,6,11,11,14-pentamethyltetracyclo[7.6.0.0^{1,6}.0^{10,14}]pentadec-3-en-5-one
> <JCHEM_VEBER_RULE>
1
$$$$