4-[(3S,5R,9R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyloxolan-2-one

C24H36O3 — CID 146262729

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

4-[(3S,5R,9R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyloxolan-2-one (PubChem CID 146262729) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is 4-[(3S,5R,9R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyloxolan-2-one.

Molecular Properties

• Compound Name: 4-[(3S,5R,9R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyloxolan-2-one
• PubChem CID: 146262729
• Molecular Formula: C24H36O3
• Molecular Weight: 372.55 g/mol
• Exact Mass: 372.27
• IUPAC Name: 4-[(3S,5R,9R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyloxolan-2-one
• SMILES: CC1([C@H]2CCC3=C4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)COC(=O)C1
• InChI: InChI=1S/C24H36O3/c1-22(13-21(26)27-14-22)20-7-6-18-17-5-4-15-12-16(25)8-10-23(15,2)19(17)9-11-24(18,20)3/h15-16,19-20,25H,4-14H2,1-3H3/t15-,16+,19+,20-,22?,23+,24+/m1/s1
• InChIKey: AYQGREUSSXNUAH-JOVMDOSASA-N
• XLogP: 5.02
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(3S,5R,9R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyloxolan-2-one (CID 146262729) is 4-[(3S,5R,9R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyloxolan-2-one.

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

The canonical SMILES for 4-[(3S,5R,9R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyloxolan-2-one is CC1([C@H]2CCC3=C4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)COC(=O)C1.

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

The InChIKey is AYQGREUSSXNUAH-JOVMDOSASA-N. The full InChI is InChI=1S/C24H36O3/c1-22(13-21(26)27-14-22)20-7-6-18-17-5-4-15-12-16(25)8-10-23(15,2)19(17)9-11-24(18,20)3/h15-16,19-20,25H,4-14H2,1-3H3/t15-,16+,19+,20-,22?,23+,24+/m1/s1.

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

4-[(3S,5R,9R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyloxolan-2-one has a molecular weight of 372.55 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,5R,9R,10S,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyloxolan-2-one is sourced from PubChem (CID 146262729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).