10-ethyl-17-methoxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C21H34O — CID 144653601

About 10-ethyl-17-methoxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

10-ethyl-17-methoxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 144653601) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is 10-ethyl-17-methoxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 10-ethyl-17-methoxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 144653601
• Molecular Formula: C21H34O
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.26
• IUPAC Name: 10-ethyl-17-methoxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCC12CCCCC1=CCC1C2CCC2(C)C(OC)CCC12
• InChI: InChI=1S/C21H34O/c1-4-21-13-6-5-7-15(21)8-9-16-17-10-11-19(22-3)20(17,2)14-12-18(16)21/h8,16-19H,4-7,9-14H2,1-3H3
• InChIKey: ZQJPGGZELOTHGT-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	302.50
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 10-ethyl-17-methoxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 144653601) is 10-ethyl-17-methoxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

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

The canonical SMILES for 10-ethyl-17-methoxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CCC12CCCCC1=CCC1C2CCC2(C)C(OC)CCC12.

What is the InChIKey of 10-ethyl-17-methoxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is ZQJPGGZELOTHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O/c1-4-21-13-6-5-7-15(21)8-9-16-17-10-11-19(22-3)20(17,2)14-12-18(16)21/h8,16-19H,4-7,9-14H2,1-3H3.

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

10-ethyl-17-methoxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 302.50 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-ethyl-17-methoxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 144653601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).