(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

C20H25ClO2 — CID 18635184

IUPAC(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
SMILESC=C1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C(Cl)=C12
InChIInChI=1S/C20H25ClO2/c1-11-10-12-13-4-5-16(23)19(13,2)8-6-14(12)20(3)9-7-15(22)18(21)17(11)20/h7,9,12-14,16,23H,1,4-6,8,10H2,2-3H3/t12-,13-,14-,16-,19-,20+/m0/s1
InChIKeyZJVZAACMTLDWMI-YOFCNZEHSA-N
MW332.87 g/mol
LogP4.39
Rot. Bonds

About (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

(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 (PubChem CID 18635184) has the molecular formula C20H25ClO2 and a molecular weight of 332.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18635184
Molecular FormulaC20H25ClO2
Molecular Weight332.87 g/mol
Exact Mass332.15
IUPAC Name(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
SMILESC=C1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C(Cl)=C12
InChIInChI=1S/C20H25ClO2/c1-11-10-12-13-4-5-16(23)19(13,2)8-6-14(12)20(3)9-7-15(22)18(21)17(11)20/h7,9,12-14,16,23H,1,4-6,8,10H2,2-3H3/t12-,13-,14-,16-,19-,20+/m0/s1
InChIKeyZJVZAACMTLDWMI-YOFCNZEHSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.87
LogP ≤ 54.39
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-chloro-17-hydroxy-10,13-dimethyl-6-methylidene-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)-4-chloro-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15859117
(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)-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
(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,10S,13S,14S)-17-hydroxy-10,13-dimethyl-2-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22817976
(8R,9S,10R,13S,14S)-4-ethylsulfanyl-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 18631885
(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
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 154279412
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-(methoxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59331906

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C(Cl)=C12.
What is the InChIKey of (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?
The InChIKey is ZJVZAACMTLDWMI-YOFCNZEHSA-N. The full InChI is InChI=1S/C20H25ClO2/c1-11-10-12-13-4-5-16(23)19(13,2)8-6-14(12)20(3)9-7-15(22)18(21)17(11)20/h7,9,12-14,16,23H,1,4-6,8,10H2,2-3H3/t12-,13-,14-,16-,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.87 g/mol, XLogP of 4.39, 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-chloro-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 18635184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).