(9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C21H26Cl2O4 — CID 45358402

IUPAC(9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@@H]2C(C[C@H](O)[C@@]3(Cl)C2CCC2=CC(=O)C=C[C@@]23C)[C@@]1(O)C(=O)CCl
InChIInChI=1S/C21H26Cl2O4/c1-11-7-14-15-4-3-12-8-13(24)5-6-19(12,2)21(15,23)17(25)9-16(14)20(11,27)18(26)10-22/h5-6,8,11,14-17,25,27H,3-4,7,9-10H2,1-2H3/t11-,14+,15?,16?,17+,19+,20-,21+/m1/s1
InChIKeyFSYKOOROHIBYBP-AQBFSBQISA-N
MW413.34 g/mol
LogP3.02
Rot. Bonds2

About (9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 45358402) has the molecular formula C21H26Cl2O4 and a molecular weight of 413.34 g/mol. Its IUPAC name is (9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID45358402
Molecular FormulaC21H26Cl2O4
Molecular Weight413.34 g/mol
Exact Mass412.12
IUPAC Name(9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@@H]2C(C[C@H](O)[C@@]3(Cl)C2CCC2=CC(=O)C=C[C@@]23C)[C@@]1(O)C(=O)CCl
InChIInChI=1S/C21H26Cl2O4/c1-11-7-14-15-4-3-12-8-13(24)5-6-19(12,2)21(15,23)17(25)9-16(14)20(11,27)18(26)10-22/h5-6,8,11,14-17,25,27H,3-4,7,9-10H2,1-2H3/t11-,14+,15?,16?,17+,19+,20-,21+/m1/s1
InChIKeyFSYKOOROHIBYBP-AQBFSBQISA-N
XLogP3.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

17-(2-aminoacetyl)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 59223631
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-sulfanylacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 131717397
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70445548
17-acetyl-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;methanol
CID 143278591
3-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-carboxylic acid
CID 90373744
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 95162347
(8S,9R,10S,13S,14S,17S)-17-acetyl-9-chloro-11-hydroxy-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70518019
(8S,9S,10S,11R,13S,14S,16S,17S)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 51432735
[(8S,9R,10S,11S,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 22827688
[(8S,9S,10S,11R,13S,14S,16R,17S)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 51397103
(8S,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88831567
N,N'-bis[2-(9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]dodecanediamide
CID 59223636

Frequently Asked Questions

What is the IUPAC name of (9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 45358402) is (9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@@H]2C(C[C@H](O)[C@@]3(Cl)C2CCC2=CC(=O)C=C[C@@]23C)[C@@]1(O)C(=O)CCl.
What is the InChIKey of (9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is FSYKOOROHIBYBP-AQBFSBQISA-N. The full InChI is InChI=1S/C21H26Cl2O4/c1-11-7-14-15-4-3-12-8-13(24)5-6-19(12,2)21(15,23)17(25)9-16(14)20(11,27)18(26)10-22/h5-6,8,11,14-17,25,27H,3-4,7,9-10H2,1-2H3/t11-,14+,15?,16?,17+,19+,20-,21+/m1/s1.
What are the key properties of (9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 413.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S,11S,14R,16R,17R)-9-chloro-17-(2-chloroacetyl)-11,17-dihydroxy-10,16-dimethyl-7,8,11,12,13,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 45358402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).