5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

C24H30O3 — CID 131876485

About 5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 131876485) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is 5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

• Compound Name: 5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
• PubChem CID: 131876485
• Molecular Formula: C24H30O3
• Molecular Weight: 366.50 g/mol
• Exact Mass: 366.22
• IUPAC Name: 5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
• SMILES: C[C@]12CCC(=O)C[C@H]1CC[C@H]1C3=CC[C@H](c4ccc(=O)oc4)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C24H30O3/c1-23-11-9-17(25)13-16(23)4-5-18-20-7-6-19(15-3-8-22(26)27-14-15)24(20,2)12-10-21(18)23/h3,7-8,14,16,18-19,21H,4-6,9-13H2,1-2H3/t16-,18+,19-,21+,23+,24-/m1/s1
• InChIKey: VKYZAIOQMTVXEU-PIYVNSCOSA-N
• XLogP: 5.26
• TPSA: 47.28 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.50
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
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 5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?

The IUPAC name of 5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 131876485) is 5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.

What is the SMILES notation for 5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?

The canonical SMILES for 5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one is C[C@]12CCC(=O)C[C@H]1CC[C@H]1C3=CC[C@H](c4ccc(=O)oc4)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of 5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?

The InChIKey is VKYZAIOQMTVXEU-PIYVNSCOSA-N. The full InChI is InChI=1S/C24H30O3/c1-23-11-9-17(25)13-16(23)4-5-18-20-7-6-19(15-3-8-22(26)27-14-15)24(20,2)12-10-21(18)23/h3,7-8,14,16,18-19,21H,4-6,9-13H2,1-2H3/t16-,18+,19-,21+,23+,24-/m1/s1.

What are the key properties of 5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one?

5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 366.50 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5R,8R,9S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 131876485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).