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

C23H34O2 — CID 54289627

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

1-[(3S,13S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 54289627) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-[(3S,13S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,13S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 54289627
• Molecular Formula: C23H34O2
• Molecular Weight: 342.52 g/mol
• Exact Mass: 342.26
• IUPAC Name: 1-[(3S,13S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)C1=C(C)CC2C3CC(C)=C4C[C@@H](O)CCC4(C)C3CC[C@]12C
• InChI: InChI=1S/C23H34O2/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/h16-18,20,25H,6-12H2,1-5H3/t16-,17?,18?,20?,22?,23-/m0/s1
• InChIKey: RWOTZBZAPAXQRY-VNMMUAOUSA-N
• XLogP: 5.22
• 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	342.52
LogP ≤ 5	5.22
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-[(3S,13S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(3S,13S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 54289627) is 1-[(3S,13S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

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

The canonical SMILES for 1-[(3S,13S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)C1=C(C)CC2C3CC(C)=C4C[C@@H](O)CCC4(C)C3CC[C@]12C.

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

The InChIKey is RWOTZBZAPAXQRY-VNMMUAOUSA-N. The full InChI is InChI=1S/C23H34O2/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/h16-18,20,25H,6-12H2,1-5H3/t16-,17?,18?,20?,22?,23-/m0/s1.

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

1-[(3S,13S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 342.52 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,13S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 54289627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).