(3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

C21H30Br2O3 — CID 86734034

IUPAC(3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESC[C@]12CC[C@@H](O)[C@H](Br)[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CBr)[C@@]3(C)CC(=O)[C@@H]12
InChIInChI=1S/C21H30Br2O3/c1-20-8-7-15(24)19(23)14(20)4-3-11-12-5-6-13(17(26)10-22)21(12,2)9-16(25)18(11)20/h11-15,18-19,24H,3-10H2,1-2H3/t11-,12-,13+,14-,15+,18+,19+,20-,21-/m0/s1
InChIKeyHANBFBLTBIXABE-ZQBKQGOLSA-N
MW490.28 g/mol
LogP4.52
Rot. Bonds2

About (3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

(3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 86734034) has the molecular formula C21H30Br2O3 and a molecular weight of 490.28 g/mol. Its IUPAC name is (3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
PubChem CID86734034
Molecular FormulaC21H30Br2O3
Molecular Weight490.28 g/mol
Exact Mass488.06
IUPAC Name(3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESC[C@]12CC[C@@H](O)[C@H](Br)[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CBr)[C@@]3(C)CC(=O)[C@@H]12
InChIInChI=1S/C21H30Br2O3/c1-20-8-7-15(24)19(23)14(20)4-3-11-12-5-6-13(17(26)10-22)21(12,2)9-16(25)18(11)20/h11-15,18-19,24H,3-10H2,1-2H3/t11-,12-,13+,14-,15+,18+,19+,20-,21-/m0/s1
InChIKeyHANBFBLTBIXABE-ZQBKQGOLSA-N
XLogP4.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.28
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

17-(2-bromoacetyl)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 145065085
3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 11272
(3R,8S,10S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;methane
CID 142329984
(5S,8S,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 10853922
(5R,6S,8S,9S,10R,13S,14S,17S)-6-bromo-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 70355355
(8S,9S,10R,13S,14S,17S)-6-bromo-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 70355358
(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177
[2-[(3R,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124514936
2-bromo-1-[(2S,5R,11R,15S,16S)-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone
CID 135176504
4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione
CID 86734285
2-bromo-1-[(3R,5S,8R,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
CID 158242975
2-bromo-1-[(3R,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
CID 147631319

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (CID 86734034) is (3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is C[C@]12CC[C@@H](O)[C@H](Br)[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CBr)[C@@]3(C)CC(=O)[C@@H]12.
What is the InChIKey of (3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is HANBFBLTBIXABE-ZQBKQGOLSA-N. The full InChI is InChI=1S/C21H30Br2O3/c1-20-8-7-15(24)19(23)14(20)4-3-11-12-5-6-13(17(26)10-22)21(12,2)9-16(25)18(11)20/h11-15,18-19,24H,3-10H2,1-2H3/t11-,12-,13+,14-,15+,18+,19+,20-,21-/m0/s1.
What are the key properties of (3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
(3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 490.28 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,8S,9S,10R,13S,14S,17S)-4-bromo-17-(2-bromoacetyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 86734034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).