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

C24H32O2 — CID 67108735

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

5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 67108735) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

• Compound Name: 5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
• PubChem CID: 67108735
• Molecular Formula: C24H32O2
• Molecular Weight: 352.52 g/mol
• Exact Mass: 352.24
• IUPAC Name: 5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@H]1CC[C@@H]2c1ccc(=O)oc1
• InChI: InChI=1S/C24H32O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h5-6,11,15,18-21H,3-4,7-10,12-14H2,1-2H3/t18-,19+,20+,21-,23-,24+/m0/s1
• InChIKey: QPJWPPQVXSLWCB-YTVCZKSMSA-N
• XLogP: 6.08
• TPSA: 30.21 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.52
LogP ≤ 5	6.08
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 5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

The IUPAC name of 5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 67108735) is 5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

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

The canonical SMILES for 5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@H]1CC[C@@H]2c1ccc(=O)oc1.

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

The InChIKey is QPJWPPQVXSLWCB-YTVCZKSMSA-N. The full InChI is InChI=1S/C24H32O2/c1-23-13-4-3-5-17(23)7-8-18-20-10-9-19(16-6-11-22(25)26-15-16)24(20,2)14-12-21(18)23/h5-6,11,15,18-21H,3-4,7-10,12-14H2,1-2H3/t18-,19+,20+,21-,23-,24+/m0/s1.

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

5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 352.52 g/mol, XLogP of 6.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 67108735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).