4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C21H31ClO2 — CID 177352790

About 4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 177352790) has the molecular formula C21H31ClO2 and a molecular weight of 350.93 g/mol. Its IUPAC name is 4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 177352790
• Molecular Formula: C21H31ClO2
• Molecular Weight: 350.93 g/mol
• Exact Mass: 350.20
• IUPAC Name: 4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCOC1CCC2C3CCC4=C(Cl)C(=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C21H31ClO2/c1-4-24-18-8-7-14-13-5-6-16-19(22)17(23)10-12-20(16,2)15(13)9-11-21(14,18)3/h13-15,18H,4-12H2,1-3H3
• InChIKey: NUXVXHPXBIZFCE-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.93
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 177352790) is 4-chloro-17-ethoxy-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 4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CCOC1CCC2C3CCC4=C(Cl)C(=O)CCC4(C)C3CCC12C.

What is the InChIKey of 4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is NUXVXHPXBIZFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClO2/c1-4-24-18-8-7-14-13-5-6-16-19(22)17(23)10-12-20(16,2)15(13)9-11-21(14,18)3/h13-15,18H,4-12H2,1-3H3.

What are the key properties of 4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

4-chloro-17-ethoxy-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 350.93 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-17-ethoxy-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 177352790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).