17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C30H48O — CID 67678810

About 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 67678810) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 67678810
• Molecular Formula: C30H48O
• Molecular Weight: 424.71 g/mol
• Exact Mass: 424.37
• IUPAC Name: 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCOC1CCC2(C)C(=CCC3=C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1
• InChI: InChI=1S/C30H48O/c1-8-31-24-15-17-29(6)23(19-24)11-12-25-27-14-13-26(30(27,7)18-16-28(25)29)22(5)10-9-21(4)20(2)3/h9-11,20-22,24,26-27H,8,12-19H2,1-7H3/b10-9+
• InChIKey: UMCSYRDRMHLWLU-MDZDMXLPSA-N
• XLogP: 8.52
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.71
LogP ≤ 5	8.52
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 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 67678810) is 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CCOC1CCC2(C)C(=CCC3=C2CCC2(C)C3CCC2C(C)/C=C/C(C)C(C)C)C1.

What is the InChIKey of 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is UMCSYRDRMHLWLU-MDZDMXLPSA-N. The full InChI is InChI=1S/C30H48O/c1-8-31-24-15-17-29(6)23(19-24)11-12-25-27-14-13-26(30(27,7)18-16-28(25)29)22(5)10-9-21(4)20(2)3/h9-11,20-22,24,26-27H,8,12-19H2,1-7H3/b10-9+.

What are the key properties of 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 424.71 g/mol, XLogP of 8.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(E)-5,6-dimethylhept-3-en-2-yl]-3-ethoxy-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 67678810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).