(6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C21H29ClO4 — CID 132514417

IUPAC(6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](Cl)[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C21H29ClO4/c1-10(23)12-4-5-13-16-17(15(25)9-21(12,13)3)20(2)7-6-11(24)8-14(20)19(26)18(16)22/h8,12-13,15-19,25-26H,4-7,9H2,1-3H3/t12-,13+,15-,16+,17+,18+,19+,20+,21-/m1/s1
InChIKeyIKOQMMOZENDARV-NYFAHMBCSA-N
MW380.91 g/mol
LogP2.88
Rot. Bonds1

About (6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 132514417) has the molecular formula C21H29ClO4 and a molecular weight of 380.91 g/mol. Its IUPAC name is (6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID132514417
Molecular FormulaC21H29ClO4
Molecular Weight380.91 g/mol
Exact Mass380.18
IUPAC Name(6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](Cl)[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C21H29ClO4/c1-10(23)12-4-5-13-16-17(15(25)9-21(12,13)3)20(2)7-6-11(24)8-14(20)19(26)18(16)22/h8,12-13,15-19,25-26H,4-7,9H2,1-3H3/t12-,13+,15-,16+,17+,18+,19+,20+,21-/m1/s1
InChIKeyIKOQMMOZENDARV-NYFAHMBCSA-N
XLogP2.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.91
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 99573702
17-acetyl-6-chloro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 53461852
(6R,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68596962
(6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50990720
[(6R,8S,9S,10S,11R,13S,14R,17R)-17-acetyl-11-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 125031679
(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125035519
(8S,9S,10R,11S,13S,14S,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154092316
(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-4-chloro-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154132172
1-[(3S,6R,8S,9S,10R,11R,13S,14S,17S)-3,6,11-trihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 11703007
(8S,9R,10R,13S,14S)-6,11,17-trihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68916269
1-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 68596809
(6R,8R,9R,10R,13R,14R,17R)-17-acetyl-6-fluoro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124936531

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 132514417) is (6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](Cl)[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C.
What is the InChIKey of (6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is IKOQMMOZENDARV-NYFAHMBCSA-N. The full InChI is InChI=1S/C21H29ClO4/c1-10(23)12-4-5-13-16-17(15(25)9-21(12,13)3)20(2)7-6-11(24)8-14(20)19(26)18(16)22/h8,12-13,15-19,25-26H,4-7,9H2,1-3H3/t12-,13+,15-,16+,17+,18+,19+,20+,21-/m1/s1.
What are the key properties of (6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 380.91 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 132514417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).