(8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one

C21H27BrO2 — CID 67897975

IUPAC(8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
SMILESCC=C1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C(Br)=C12
InChIInChI=1S/C21H27BrO2/c1-4-12-11-13-14-5-6-17(24)20(14,2)9-7-15(13)21(3)10-8-16(23)19(22)18(12)21/h4,8,10,13-15,17,24H,5-7,9,11H2,1-3H3/t13-,14-,15-,17-,20-,21+/m0/s1
InChIKeyIQKILMBZFGYYCO-GWEIWVATSA-N
MW391.35 g/mol
LogP4.93
Rot. Bonds

About (8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one (PubChem CID 67897975) has the molecular formula C21H27BrO2 and a molecular weight of 391.35 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
PubChem CID67897975
Molecular FormulaC21H27BrO2
Molecular Weight391.35 g/mol
Exact Mass390.12
IUPAC Name(8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
SMILESCC=C1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C(Br)=C12
InChIInChI=1S/C21H27BrO2/c1-4-12-11-13-14-5-6-17(24)20(14,2)9-7-15(13)21(3)10-8-16(23)19(22)18(12)21/h4,8,10,13-15,17,24H,5-7,9,11H2,1-3H3/t13-,14-,15-,17-,20-,21+/m0/s1
InChIKeyIQKILMBZFGYYCO-GWEIWVATSA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 18635184
(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 25171222
(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 71777561
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(5S,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154369286
(3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 11695733
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione
CID 15929047
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22790888
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579094
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one (CID 67897975) is (8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one is CC=C1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C(Br)=C12.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one?
The InChIKey is IQKILMBZFGYYCO-GWEIWVATSA-N. The full InChI is InChI=1S/C21H27BrO2/c1-4-12-11-13-14-5-6-17(24)20(14,2)9-7-15(13)21(3)10-8-16(23)19(22)18(12)21/h4,8,10,13-15,17,24H,5-7,9,11H2,1-3H3/t13-,14-,15-,17-,20-,21+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one has a molecular weight of 391.35 g/mol, XLogP of 4.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-4-bromo-6-ethylidene-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67897975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).