(2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C32H48O2 — CID 125031294

About (2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 125031294) has the molecular formula C32H48O2 and a molecular weight of 464.73 g/mol. Its IUPAC name is (2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 125031294
• Molecular Formula: C32H48O2
• Molecular Weight: 464.73 g/mol
• Exact Mass: 464.37
• IUPAC Name: (2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@]21C
• InChI: InChI=1S/C32H48O2/c1-21(2)8-6-9-22(3)27-13-14-28-26-12-11-24-19-30(33)23(18-25-10-7-17-34-25)20-32(24,5)29(26)15-16-31(27,28)4/h7,10,17-18,21-22,24,26-29H,6,8-9,11-16,19-20H2,1-5H3/b23-18-/t22-,24+,26+,27+,28-,29-,31+,32+/m1/s1
• InChIKey: NKKMYYCCSWYINI-VEYTZBFZSA-N
• XLogP: 8.96
• TPSA: 30.21 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.73
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 125031294) is (2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\c5ccco5)C[C@]4(C)[C@@H]3CC[C@]21C.

What is the InChIKey of (2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is NKKMYYCCSWYINI-VEYTZBFZSA-N. The full InChI is InChI=1S/C32H48O2/c1-21(2)8-6-9-22(3)27-13-14-28-26-12-11-24-19-30(33)23(18-25-10-7-17-34-25)20-32(24,5)29(26)15-16-31(27,28)4/h7,10,17-18,21-22,24,26-29H,6,8-9,11-16,19-20H2,1-5H3/b23-18-/t22-,24+,26+,27+,28-,29-,31+,32+/m1/s1.

What are the key properties of (2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?

(2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 464.73 g/mol, XLogP of 8.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5S,8R,9R,10S,13S,14R,17S)-2-(furan-2-ylmethylidene)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 125031294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).