1 2D Structure

2D Structure

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 Formula	C₂₁H₃₃BrO₂
Molecular Weight	397.4 g/mol
XLogP3	5.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	37.3
Heavy Atom Count	24
Formal Charge	0
Complexity	520
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Technical details about 2-Bromo-1-((3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone, learn more about the structure, uses, toxicity, action, side effects and more

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

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

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