(6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one

C21H22ClFO2 — CID 13066982

IUPAC(6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1C2=CC[C@]2(C)C(C(=O)CCl)=CC[C@@H]12
InChIInChI=1S/C21H22ClFO2/c1-20-8-6-15-13(14(20)3-4-16(20)19(25)11-22)10-18(23)17-9-12(24)5-7-21(15,17)2/h4-7,9,13-14,18H,3,8,10-11H2,1-2H3/t13-,14-,18-,20-,21+/m0/s1
InChIKeyXGJCWSYTGRWNIL-HTGGGBPZSA-N
MW360.86 g/mol
LogP4.51
Rot. Bonds2

About (6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one

(6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one (PubChem CID 13066982) has the molecular formula C21H22ClFO2 and a molecular weight of 360.86 g/mol. Its IUPAC name is (6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
PubChem CID13066982
Molecular FormulaC21H22ClFO2
Molecular Weight360.86 g/mol
Exact Mass360.13
IUPAC Name(6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1C2=CC[C@]2(C)C(C(=O)CCl)=CC[C@@H]12
InChIInChI=1S/C21H22ClFO2/c1-20-8-6-15-13(14(20)3-4-16(20)19(25)11-22)10-18(23)17-9-12(24)5-7-21(15,17)2/h4-7,9,13-14,18H,3,8,10-11H2,1-2H3/t13-,14-,18-,20-,21+/m0/s1
InChIKeyXGJCWSYTGRWNIL-HTGGGBPZSA-N
XLogP4.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,10R,13S,14S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 57289517
(8S,10R,13S,14S,17R)-17-acetyl-6-fluoro-17-hydroxy-10,13-dimethyl-16-methylidene-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
CID 70468257
(8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
CID 124762025
S-methyl (6S,10R,13S,16R,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 88907818
[2-[(8S,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70422020
(6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 10205441
(8S,10S,13S,14S,16R,17R)-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 11036147
[2-[(6S,8S,10R,13S,14S,16R,17S)-6-chloro-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 22817431
2-(17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)acetic acid
CID 71340756
[2-[(10S,13S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;(10S,13S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one;bis([2-[(10S,13S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate);[(2E)-2-[(10S,13S,16R)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-trimethylsilyloxyethyl] acetate
CID 159836534
(1S,2S,4R,8S,9S,13R,19S)-19-chloro-8-(2-chloro-2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,14,17-trien-16-one
CID 22800805
[(6S,8S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 3083144

Frequently Asked Questions

What is the IUPAC name of (6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one (CID 13066982) is (6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1C2=CC[C@]2(C)C(C(=O)CCl)=CC[C@@H]12.
What is the InChIKey of (6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is XGJCWSYTGRWNIL-HTGGGBPZSA-N. The full InChI is InChI=1S/C21H22ClFO2/c1-20-8-6-15-13(14(20)3-4-16(20)19(25)11-22)10-18(23)17-9-12(24)5-7-21(15,17)2/h4-7,9,13-14,18H,3,8,10-11H2,1-2H3/t13-,14-,18-,20-,21+/m0/s1.
What are the key properties of (6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one?
(6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 360.86 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,10R,13S,14S)-17-(2-chloroacetyl)-6-fluoro-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 13066982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).