2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C21H29ClO — CID 154122721

About 2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 154122721) has the molecular formula C21H29ClO and a molecular weight of 332.92 g/mol. Its IUPAC name is 2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 154122721
• Molecular Formula: C21H29ClO
• Molecular Weight: 332.92 g/mol
• Exact Mass: 332.19
• IUPAC Name: 2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: C[C@]12CC[C@H]3[C@@H](C=CC4=CCCC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CCl
• InChI: InChI=1S/C21H29ClO/c1-20-11-4-3-5-14(20)6-7-15-16-8-9-18(19(23)13-22)21(16,2)12-10-17(15)20/h5-7,15-18H,3-4,8-13H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
• InChIKey: BZJZVNPNSRKLGQ-YFWFAHHUSA-N
• XLogP: 5.54
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	332.92
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 154122721) is 2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is C[C@]12CC[C@H]3[C@@H](C=CC4=CCCC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CCl.

What is the InChIKey of 2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is BZJZVNPNSRKLGQ-YFWFAHHUSA-N. The full InChI is InChI=1S/C21H29ClO/c1-20-11-4-3-5-14(20)6-7-15-16-8-9-18(19(23)13-22)21(16,2)12-10-17(15)20/h5-7,15-18H,3-4,8-13H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1.

What are the key properties of 2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 332.92 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 154122721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).