Mrv1652305152110362D
30 32 0 0 1 0 999 V2000
1.2079 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0636 0.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0329 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5079 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0329 3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 2.3645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2704 0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 2.3645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7454 0.9355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6829 1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5079 1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9204 2.3645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9204 0.9355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2704 2.3645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2704 3.7934 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 3.0789 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1579 0.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1451 0.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.2211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 0.9355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.6500 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
11 1 1 0 0 0 0
11 2 1 0 0 0 0
12 5 1 0 0 0 0
12 11 1 1 0 0 0
13 6 1 0 0 0 0
14 9 1 0 0 0 0
15 9 1 0 0 0 0
16 13 1 0 0 0 0
17 16 1 0 0 0 0
18 3 1 1 0 0 0
18 7 1 0 0 0 0
18 14 1 0 0 0 0
18 17 1 0 0 0 0
19 4 1 6 0 0 0
19 15 1 0 0 0 0
19 17 1 0 0 0 0
20 8 1 0 0 0 0
20 10 1 6 0 0 0
20 12 1 0 0 0 0
20 16 1 0 0 0 0
21 10 1 0 0 0 0
14 22 1 1 0 0 0
23 13 2 0 0 0 0
15 24 1 6 0 0 0
19 25 1 1 0 0 0
12 26 1 6 0 0 0
14 27 1 6 0 0 0
15 28 1 1 0 0 0
16 29 1 1 0 0 0
17 30 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0018403
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(O)C[C@]([H])(Br)[C@@]2(C)CC[C@]3(CBr)[C@@]([H])(C=CC(=O)[C@@]3([H])[C@]2([H])[C@]1(C)O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C20H30Br2O3/c1-11(2)12-5-6-13(23)16-17-18(3,7-8-20(12,16)10-21)14(22)9-15(24)19(17,4)25/h5-6,11-12,14-17,24-25H,7-10H2,1-4H3/t12-,14-,15-,16-,17-,18+,19+,20-/m0/s1
> <INCHI_KEY>
JGVFMEFXYFJJSK-KTPFSLFISA-N
> <FORMULA>
C20H30Br2O3
> <MOLECULAR_WEIGHT>
478.265
> <EXACT_MASS>
476.056171
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
43.18856061252067
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,4aS,4bS,5S,6S,8S,8aS,10aS)-8-bromo-10a-(bromomethyl)-5,6-dihydroxy-5,8a-dimethyl-1-(propan-2-yl)-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-4-one
> <ALOGPS_LOGP>
4.09
> <JCHEM_LOGP>
3.7522915459999986
> <ALOGPS_LOGS>
-5.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.974091921708876
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.571229366314753
> <JCHEM_PKA_STRONGEST_BASIC>
-3.252227054097836
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
107.91679999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.90e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aS,4bS,5S,6S,8S,8aS,10aS)-8-bromo-10a-(bromomethyl)-5,6-dihydroxy-1-isopropyl-5,8a-dimethyl-1,4a,4b,6,7,8,9,10-octahydrophenanthren-4-one
> <JCHEM_VEBER_RULE>
0
$$$$