17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C26H44O2 — CID 78092197

About 17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 78092197) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 78092197
• Molecular Formula: C26H44O2
• Molecular Weight: 388.64 g/mol
• Exact Mass: 388.33
• IUPAC Name: 17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)C(O)CCC1CCC2C3CC=C4CC(C)(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C26H44O2/c1-17(2)23(27)11-8-18-7-10-21-20-9-6-19-16-24(3,28)14-15-26(19,5)22(20)12-13-25(18,21)4/h6,17-18,20-23,27-28H,7-16H2,1-5H3
• InChIKey: NEZWPSPKYCFXHK-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.64
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
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 17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of 17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 78092197) is 17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC(C)C(O)CCC1CCC2C3CC=C4CC(C)(O)CCC4(C)C3CCC12C.

What is the InChIKey of 17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is NEZWPSPKYCFXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-17(2)23(27)11-8-18-7-10-21-20-9-6-19-16-24(3,28)14-15-26(19,5)22(20)12-13-25(18,21)4/h6,17-18,20-23,27-28H,7-16H2,1-5H3.

What are the key properties of 17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 388.64 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 78092197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).