(10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C27H34O2 — CID 142945961

About (10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 142945961) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is (10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 142945961
• Molecular Formula: C27H34O2
• Molecular Weight: 390.57 g/mol
• Exact Mass: 390.26
• IUPAC Name: (10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C=C[C@]1(C)CCC2C3C(=CCC21C)[C@@]1(C)CCC(=O)C=C1CC3c1ccc(C)o1
• InChI: InChI=1S/C27H34O2/c1-6-25(3)12-10-22-24-20(23-8-7-17(2)29-23)16-18-15-19(28)9-13-26(18,4)21(24)11-14-27(22,25)5/h6-8,11,15,20,22,24H,1,9-10,12-14,16H2,2-5H3/t20?,22?,24?,25-,26+,27?/m1/s1
• InChIKey: SLTKJSNSHORPPD-KPYUYLFSSA-N
• XLogP: 6.93
• TPSA: 30.21 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.57
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 142945961) is (10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is C=C[C@]1(C)CCC2C3C(=CCC21C)[C@@]1(C)CCC(=O)C=C1CC3c1ccc(C)o1.

What is the InChIKey of (10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is SLTKJSNSHORPPD-KPYUYLFSSA-N. The full InChI is InChI=1S/C27H34O2/c1-6-25(3)12-10-22-24-20(23-8-7-17(2)29-23)16-18-15-19(28)9-13-26(18,4)21(24)11-14-27(22,25)5/h6-8,11,15,20,22,24H,1,9-10,12-14,16H2,2-5H3/t20?,22?,24?,25-,26+,27?/m1/s1.

What are the key properties of (10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?

(10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 390.57 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,17S)-17-ethenyl-10,13,17-trimethyl-7-(5-methylfuran-2-yl)-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 142945961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).