3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H41ClO2 — CID 78092011

About 3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 78092011) has the molecular formula C27H41ClO2 and a molecular weight of 433.08 g/mol. Its IUPAC name is 3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 78092011
• Molecular Formula: C27H41ClO2
• Molecular Weight: 433.08 g/mol
• Exact Mass: 432.28
• IUPAC Name: 3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(CCC(C)(C)O)C1CCC2C3CC=C4CC(O)(C#CCl)CCC4C3CCC12C
• InChI: InChI=1S/C27H41ClO2/c1-18(9-12-25(2,3)29)23-7-8-24-22-6-5-19-17-27(30,15-16-28)14-11-20(19)21(22)10-13-26(23,24)4/h5,18,20-24,29-30H,6-14,17H2,1-4H3
• InChIKey: ALHWYSTYILUPEI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.08
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 78092011) is 3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(CCC(C)(C)O)C1CCC2C3CC=C4CC(O)(C#CCl)CCC4C3CCC12C.

What is the InChIKey of 3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is ALHWYSTYILUPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41ClO2/c1-18(9-12-25(2,3)29)23-7-8-24-22-6-5-19-17-27(30,15-16-28)14-11-20(19)21(22)10-13-26(23,24)4/h5,18,20-24,29-30H,6-14,17H2,1-4H3.

What are the key properties of 3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 433.08 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloroethynyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 78092011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).