17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C34H56O — CID 90797563

About 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 90797563) has the molecular formula C34H56O and a molecular weight of 480.82 g/mol. Its IUPAC name is 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 90797563
• Molecular Formula: C34H56O
• Molecular Weight: 480.82 g/mol
• Exact Mass: 480.43
• IUPAC Name: 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCCC(C)COC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)C=CC(C)C(C)C)C1
• InChI: InChI=1S/C34H56O/c1-9-10-24(4)22-35-28-17-19-33(7)27(21-28)13-14-29-31-16-15-30(34(31,8)20-18-32(29)33)26(6)12-11-25(5)23(2)3/h11-14,23-26,28,30-32H,9-10,15-22H2,1-8H3
• InChIKey: XMNABYYUCIYQKE-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.82
LogP ≤ 5	9.79
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-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 90797563) is 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CCCC(C)COC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)C=CC(C)C(C)C)C1.

What is the InChIKey of 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is XMNABYYUCIYQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O/c1-9-10-24(4)22-35-28-17-19-33(7)27(21-28)13-14-29-31-16-15-30(34(31,8)20-18-32(29)33)26(6)12-11-25(5)23(2)3/h11-14,23-26,28,30-32H,9-10,15-22H2,1-8H3.

What are the key properties of 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 480.82 g/mol, XLogP of 9.79, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-3-(2-methylpentoxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 90797563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).