5-[(8S,9S,10R,13S,14R,17S)-1-hydroxy-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

C24H32O3 — CID 69273240

About 5-[(8S,9S,10R,13S,14R,17S)-1-hydroxy-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)-1-hydroxy-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 69273240) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 5-[(8S,9S,10R,13S,14R,17S)-1-hydroxy-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)-1-hydroxy-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: 69273240
• Molecular Formula: C24H32O3
• Molecular Weight: 368.52 g/mol
• Exact Mass: 368.24
• IUPAC Name: 5-[(8S,9S,10R,13S,14R,17S)-1-hydroxy-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(O)[C@@]43C)[C@H]1CC[C@@H]2c1ccc(=O)oc1
• InChI: InChI=1S/C24H32O3/c1-23-13-12-20-17(8-7-16-4-3-5-21(25)24(16,20)2)19(23)10-9-18(23)15-6-11-22(26)27-14-15/h4,6,11,14,17-21,25H,3,5,7-10,12-13H2,1-2H3/t17-,18+,19+,20-,21?,23+,24-/m0/s1
• InChIKey: VYJQPLFNRREGFA-ZERCPWJUSA-N
• XLogP: 5.05
• TPSA: 50.44 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	368.52
LogP ≤ 5	5.05
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 5-[(8S,9S,10R,13S,14R,17S)-1-hydroxy-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)-1-hydroxy-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 69273240) is 5-[(8S,9S,10R,13S,14R,17S)-1-hydroxy-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)-1-hydroxy-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)-1-hydroxy-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(O)[C@@]43C)[C@H]1CC[C@@H]2c1ccc(=O)oc1.

What is the InChIKey of 5-[(8S,9S,10R,13S,14R,17S)-1-hydroxy-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 VYJQPLFNRREGFA-ZERCPWJUSA-N. The full InChI is InChI=1S/C24H32O3/c1-23-13-12-20-17(8-7-16-4-3-5-21(25)24(16,20)2)19(23)10-9-18(23)15-6-11-22(26)27-14-15/h4,6,11,14,17-21,25H,3,5,7-10,12-13H2,1-2H3/t17-,18+,19+,20-,21?,23+,24-/m0/s1.

What are the key properties of 5-[(8S,9S,10R,13S,14R,17S)-1-hydroxy-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)-1-hydroxy-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 368.52 g/mol, XLogP of 5.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(8S,9S,10R,13S,14R,17S)-1-hydroxy-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 69273240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).