(8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione

C21H26Cl2O3 — CID 57222716

IUPAC(8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC(=O)[C@]4(C)[C@@]3(Cl)C(Cl)C[C@]12C
InChIInChI=1S/C21H26Cl2O3/c1-11(24)14-6-7-15-16-5-4-12-8-13(25)9-18(26)20(12,3)21(16,23)17(22)10-19(14,15)2/h8,14-17H,4-7,9-10H2,1-3H3/t14-,15+,16+,17?,19-,20-,21+/m1/s1
InChIKeyIXHHJHLMUROKCU-CAIQDGIMSA-N
MW397.34 g/mol
LogP4.48
Rot. Bonds1

About (8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione

(8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione (PubChem CID 57222716) has the molecular formula C21H26Cl2O3 and a molecular weight of 397.34 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione
PubChem CID57222716
Molecular FormulaC21H26Cl2O3
Molecular Weight397.34 g/mol
Exact Mass396.13
IUPAC Name(8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC(=O)[C@]4(C)[C@@]3(Cl)C(Cl)C[C@]12C
InChIInChI=1S/C21H26Cl2O3/c1-11(24)14-6-7-15-16-5-4-12-8-13(25)9-18(26)20(12,3)21(16,23)17(22)10-19(14,15)2/h8,14-17H,4-7,9-10H2,1-3H3/t14-,15+,16+,17?,19-,20-,21+/m1/s1
InChIKeyIXHHJHLMUROKCU-CAIQDGIMSA-N
XLogP4.48
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione with MolForge

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Related Compounds

(8S,9R,10R,13S,14S,17S)-17-acetyl-9-chloro-2-fluoro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione
CID 57037881
(8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125035898
(8S,9S,10S,13S,14S,17S)-17-acetyl-9,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56842101
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-(hydroxymethylidene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70601187
[(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 67860889
(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,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,10R,13R,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 163070290
(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
(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;methanol
CID 174862256
(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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione?
The IUPAC name of (8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione (CID 57222716) is (8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione.
What is the SMILES notation for (8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione?
The canonical SMILES for (8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC(=O)[C@]4(C)[C@@]3(Cl)C(Cl)C[C@]12C.
What is the InChIKey of (8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione?
The InChIKey is IXHHJHLMUROKCU-CAIQDGIMSA-N. The full InChI is InChI=1S/C21H26Cl2O3/c1-11(24)14-6-7-15-16-5-4-12-8-13(25)9-18(26)20(12,3)21(16,23)17(22)10-19(14,15)2/h8,14-17H,4-7,9-10H2,1-3H3/t14-,15+,16+,17?,19-,20-,21+/m1/s1.
What are the key properties of (8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione?
(8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione has a molecular weight of 397.34 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S,17S)-17-acetyl-9,11-dichloro-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-1,3-dione is sourced from PubChem (CID 57222716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).