[2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate

C23H31ClO3 — CID 154155900

About [2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate

[2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate (PubChem CID 154155900) has the molecular formula C23H31ClO3 and a molecular weight of 390.95 g/mol. Its IUPAC name is [2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
• PubChem CID: 154155900
• Molecular Formula: C23H31ClO3
• Molecular Weight: 390.95 g/mol
• Exact Mass: 390.20
• IUPAC Name: [2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
• SMILES: CC(=O)OCC(Cl)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H31ClO3/c1-14(25)27-13-21(24)20-7-6-18-17-5-4-15-12-16(26)8-10-22(15,2)19(17)9-11-23(18,20)3/h7,12,17-19,21H,4-6,8-11,13H2,1-3H3/t17-,18-,19-,21?,22-,23-/m0/s1
• InChIKey: SGETXHDECYGJPQ-BIPPRZMMSA-N
• XLogP: 5.23
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.95
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?

The IUPAC name of [2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate (CID 154155900) is [2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate.

What is the SMILES notation for [2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?

The canonical SMILES for [2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate is CC(=O)OCC(Cl)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?

The InChIKey is SGETXHDECYGJPQ-BIPPRZMMSA-N. The full InChI is InChI=1S/C23H31ClO3/c1-14(25)27-13-21(24)20-7-6-18-17-5-4-15-12-16(26)8-10-22(15,2)19(17)9-11-23(18,20)3/h7,12,17-19,21H,4-6,8-11,13H2,1-3H3/t17-,18-,19-,21?,22-,23-/m0/s1.

What are the key properties of [2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?

[2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate has a molecular weight of 390.95 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-2-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate is sourced from PubChem (CID 154155900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).