2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane

C30H54O2 — CID 144759355

About 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane

2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane (PubChem CID 144759355) has the molecular formula C30H54O2 and a molecular weight of 446.76 g/mol. Its IUPAC name is 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane.

Molecular Properties

• Compound Name: 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane
• PubChem CID: 144759355
• Molecular Formula: C30H54O2
• Molecular Weight: 446.76 g/mol
• Exact Mass: 446.41
• IUPAC Name: 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane
• SMILES: CC.CC(C)CCCCC1CCC2C3CC=C4CC(OCCO)CCC4(C)C3CCC12C
• InChI: InChI=1S/C28H48O2.C2H6/c1-20(2)7-5-6-8-21-10-12-25-24-11-9-22-19-23(30-18-17-29)13-15-28(22,4)26(24)14-16-27(21,25)3;1-2/h9,20-21,23-26,29H,5-8,10-19H2,1-4H3;1-2H3
• InChIKey: WEMXACNMEBEDRV-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.76
LogP ≤ 5	8.19
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 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane?

The IUPAC name of 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane (CID 144759355) is 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane.

What is the SMILES notation for 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane?

The canonical SMILES for 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane is CC.CC(C)CCCCC1CCC2C3CC=C4CC(OCCO)CCC4(C)C3CCC12C.

What is the InChIKey of 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane?

The InChIKey is WEMXACNMEBEDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2.C2H6/c1-20(2)7-5-6-8-21-10-12-25-24-11-9-22-19-23(30-18-17-29)13-15-28(22,4)26(24)14-16-27(21,25)3;1-2/h9,20-21,23-26,29H,5-8,10-19H2,1-4H3;1-2H3.

What are the key properties of 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane?

2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane has a molecular weight of 446.76 g/mol, XLogP of 8.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanol;ethane is sourced from PubChem (CID 144759355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).