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

C22H32O4 — CID 68599191

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

2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 68599191) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 68599191
• Molecular Formula: C22H32O4
• Molecular Weight: 360.49 g/mol
• Exact Mass: 360.23
• IUPAC Name: 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: COC1=CC2=CC[C@@H]3[C@H]([C@@H](O)C[C@]4(C)[C@@H](C(=O)CO)CC[C@@H]34)[C@@]2(C)CC1
• InChI: InChI=1S/C22H32O4/c1-21-9-8-14(26-3)10-13(21)4-5-15-16-6-7-17(19(25)12-23)22(16,2)11-18(24)20(15)21/h4,10,15-18,20,23-24H,5-9,11-12H2,1-3H3/t15-,16-,17+,18-,20+,21-,22-/m0/s1
• InChIKey: HQFWYKPLHRSQKL-COEINWTOSA-N
• XLogP: 3.24
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.49
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 68599191) is 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

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

The canonical SMILES for 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is COC1=CC2=CC[C@@H]3[C@H]([C@@H](O)C[C@]4(C)[C@@H](C(=O)CO)CC[C@@H]34)[C@@]2(C)CC1.

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

The InChIKey is HQFWYKPLHRSQKL-COEINWTOSA-N. The full InChI is InChI=1S/C22H32O4/c1-21-9-8-14(26-3)10-13(21)4-5-15-16-6-7-17(19(25)12-23)22(16,2)11-18(24)20(15)21/h4,10,15-18,20,23-24H,5-9,11-12H2,1-3H3/t15-,16-,17+,18-,20+,21-,22-/m0/s1.

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

2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 360.49 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 68599191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).