(8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C21H28BrClO3 — CID 57081693

IUPAC(8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC(Cl)(Br)C4=CC(=O)CC(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28BrClO3/c1-11(24)14-4-5-15-13-10-21(22,23)17-8-12(25)9-18(26)20(17,3)16(13)6-7-19(14,15)2/h8,13-16,18,26H,4-7,9-10H2,1-3H3/t13-,14+,15-,16-,18?,19+,20+,21?/m0/s1
InChIKeyDEQKAPUTEGYFKV-ZPPLXEDXSA-N
MW443.81 g/mol
LogP4.63
Rot. Bonds1

About (8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57081693) has the molecular formula C21H28BrClO3 and a molecular weight of 443.81 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57081693
Molecular FormulaC21H28BrClO3
Molecular Weight443.81 g/mol
Exact Mass442.09
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC(Cl)(Br)C4=CC(=O)CC(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28BrClO3/c1-11(24)14-4-5-15-13-10-21(22,23)17-8-12(25)9-18(26)20(17,3)16(13)6-7-19(14,15)2/h8,13-16,18,26H,4-7,9-10H2,1-3H3/t13-,14+,15-,16-,18?,19+,20+,21?/m0/s1
InChIKeyDEQKAPUTEGYFKV-ZPPLXEDXSA-N
XLogP4.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68720780
(1R,8S,10R,13S,17S)-1,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70987820
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-(2,5-dihydroxypyrrol-1-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91315605
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-[4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]oxy]phenoxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrate
CID 90341450
(3S,5S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 123237502
(8S,9S,10S,13S,14S,17S)-17-acetyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10313695
(8S,9S,10R,13S,14S,17S)-17-acetyl-4-azido-1-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57303201
1-[(8S,9S,10R,13S,14S,17S)-1,1,2,2-tetrabromo-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 123432953
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57081693) is (8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC(Cl)(Br)C4=CC(=O)CC(O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is DEQKAPUTEGYFKV-ZPPLXEDXSA-N. The full InChI is InChI=1S/C21H28BrClO3/c1-11(24)14-4-5-15-13-10-21(22,23)17-8-12(25)9-18(26)20(17,3)16(13)6-7-19(14,15)2/h8,13-16,18,26H,4-7,9-10H2,1-3H3/t13-,14+,15-,16-,18?,19+,20+,21?/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 443.81 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-17-acetyl-6-bromo-6-chloro-1-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57081693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).