(3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C24H39ClO — CID 154368669

About (3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 154368669) has the molecular formula C24H39ClO and a molecular weight of 379.03 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 154368669
• Molecular Formula: C24H39ClO
• Molecular Weight: 379.03 g/mol
• Exact Mass: 378.27
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCCl)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C24H39ClO/c1-4-17-7-9-21-20-8-6-18-16-19(26-15-5-14-25)10-12-24(18,3)22(20)11-13-23(17,21)2/h6,17,19-22H,4-5,7-16H2,1-3H3/t17-,19-,20-,21-,22-,23+,24-/m0/s1
• InChIKey: WPYCFQBLHFNYCP-PQURANIKSA-N
• XLogP: 6.99
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.03
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 154368669) is (3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCCl)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is WPYCFQBLHFNYCP-PQURANIKSA-N. The full InChI is InChI=1S/C24H39ClO/c1-4-17-7-9-21-20-8-6-18-16-19(26-15-5-14-25)10-12-24(18,3)22(20)11-13-23(17,21)2/h6,17,19-22H,4-5,7-16H2,1-3H3/t17-,19-,20-,21-,22-,23+,24-/m0/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 379.03 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 154368669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).