Mrv1652305152118402D
27 30 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
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
2.6509 0.8123 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
2.3145 0.7450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9443 2.1145 0.0000 C 0 0 1 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
4.1818 0.4674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6537 1.6934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4752 1.7696 0.0000 C 0 0 1 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 2 0 0 0 0 0 0 0 0 0
2.3245 1.5700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4441 2.8199 0.0000 O 0 0 0 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
4.2581 -0.3541 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
4.9483 0.1624 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
6 5 2 0 0 0 0
8 7 1 0 0 0 0
12 1 1 1 0 0 0
12 5 1 0 0 0 0
13 7 1 0 0 0 0
14 6 1 0 0 0 0
15 9 1 0 0 0 0
16 13 1 0 0 0 0
17 2 1 6 0 0 0
17 9 1 0 0 0 0
17 11 1 1 0 0 0
17 16 1 0 0 0 0
18 3 1 1 0 0 0
18 10 1 0 0 0 0
18 15 1 0 0 0 0
18 16 1 0 0 0 0
19 4 1 1 0 0 0
19 8 1 0 0 0 0
19 14 1 0 0 0 0
20 10 1 1 0 0 0
20 12 1 0 0 0 0
20 13 1 0 0 0 0
20 19 1 0 0 0 0
21 11 1 0 0 0 0
22 14 2 0 0 0 0
15 23 1 1 0 0 0
12 24 1 6 0 0 0
13 25 1 6 0 0 0
15 26 1 6 0 0 0
16 27 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0026977
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)C[C@](C)(CO)[C@@]2([H])[C@]3([H])CC[C@@]4(C)C(=O)C=C[C@]([H])(C)[C@@]34C[C@@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-12-5-6-14(22)19(4)8-7-13-16-17(2,11-21)9-15(23)18(16,3)10-20(12,13)19/h5-6,12-13,15-16,21,23H,7-11H2,1-4H3/t12-,13-,15+,16+,17+,18-,19-,20-/m0/s1
> <INCHI_KEY>
IWKFSFPXCJSJDZ-BQOCRIQKSA-N
> <FORMULA>
C20H30O3
> <MOLECULAR_WEIGHT>
318.457
> <EXACT_MASS>
318.219494826
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
36.028057647216855
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2S,6R,9S,10R,11S,13R,14R)-13-hydroxy-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.0^{1,6}.0^{10,14}]pentadec-3-en-5-one
> <ALOGPS_LOGP>
2.43
> <JCHEM_LOGP>
2.6382203360000003
> <ALOGPS_LOGS>
-3.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.248629302610407
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.540306339888858
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7532652451703505
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
90.81969999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.44e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6R,9S,10R,11S,13R,14R)-13-hydroxy-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.0^{1,6}.0^{10,14}]pentadec-3-en-5-one
> <JCHEM_VEBER_RULE>
0
$$$$