1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C23H36O2 — CID 67635855

About 1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 67635855) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 67635855
• Molecular Formula: C23H36O2
• Molecular Weight: 344.54 g/mol
• Exact Mass: 344.27
• IUPAC Name: 1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CC(C)=C4CC(O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C23H36O2/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24/h14,16-18,20-21,25H,6-12H2,1-5H3/t14-,16?,17+,18-,20-,21+,22+,23-/m0/s1
• InChIKey: DRPLHESJRFWVSU-BPRFSXDTSA-N
• XLogP: 5.15
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
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 1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 67635855) is 1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CC(C)=C4CC(O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of 1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is DRPLHESJRFWVSU-BPRFSXDTSA-N. The full InChI is InChI=1S/C23H36O2/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24/h14,16-18,20-21,25H,6-12H2,1-5H3/t14-,16?,17+,18-,20-,21+,22+,23-/m0/s1.

What are the key properties of 1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 344.54 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 67635855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).