4-[2-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol

C26H44O2 — CID 150643429

About 4-[2-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol

4-[2-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol (PubChem CID 150643429) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 4-[2-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[2-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol
• PubChem CID: 150643429
• Molecular Formula: C26H44O2
• Molecular Weight: 388.64 g/mol
• Exact Mass: 388.33
• IUPAC Name: 4-[2-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol
• SMILES: CC(C)(O)CCOCC[C@@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H44O2/c1-24(2,27)16-18-28-17-13-20-9-11-22-21-10-8-19-7-5-6-14-25(19,3)23(21)12-15-26(20,22)4/h8,20-23,27H,5-7,9-18H2,1-4H3/t20-,21-,22-,23-,25-,26+/m0/s1
• InChIKey: JAJRNFIWGRUHPY-NVRZZMOUSA-N
• XLogP: 6.52
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.64
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol?

The IUPAC name of 4-[2-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol (CID 150643429) is 4-[2-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol.

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

The canonical SMILES for 4-[2-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol is CC(C)(O)CCOCC[C@@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is JAJRNFIWGRUHPY-NVRZZMOUSA-N. The full InChI is InChI=1S/C26H44O2/c1-24(2,27)16-18-28-17-13-20-9-11-22-21-10-8-19-7-5-6-14-25(19,3)23(21)12-15-26(20,22)4/h8,20-23,27H,5-7,9-18H2,1-4H3/t20-,21-,22-,23-,25-,26+/m0/s1.

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

4-[2-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol has a molecular weight of 388.64 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 150643429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).