2-Bromo-1-((3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone manufacturers and suppliers on PharmaCompass

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Also known as: 1430063-93-6, Schembl14871121, Cs-0080575, D74224
Molecular Formula
C21H33BrO2
Molecular Weight
397.4  g/mol
InChI Key
GFTUILSHVDSPMF-MHXSDRORSA-N

2-Bromo-1-((3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
1 2D Structure

2-Bromo-1-((3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
2.1.2 InChI
InChI=1S/C21H33BrO2/c1-20(24)9-7-14-13(11-20)3-4-16-15(14)8-10-21(2)17(16)5-6-18(21)19(23)12-22/h13-18,24H,3-12H2,1-2H3/t13-,14+,15-,16-,17+,18-,20-,21+/m1/s1
2.1.3 InChI Key
GFTUILSHVDSPMF-MHXSDRORSA-N
2.1.4 Canonical SMILES
CC1(CCC2C(C1)CCC3C2CCC4(C3CCC4C(=O)CBr)C)O
2.1.5 Isomeric SMILES
C[C@]1(CC[C@H]2[C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CBr)C)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1430063-93-6

2. Schembl14871121

3. Cs-0080575

4. D74224

2.3 Create Date
2015-02-13
3 Chemical and Physical Properties
Molecular Weight 397.4 g/mol
Molecular Formula C21H33BrO2
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area37.3
Heavy Atom Count24
Formal Charge0
Complexity520
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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