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

C26H44O2 — CID 145230544

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

(10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 145230544) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is (10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 145230544
• Molecular Formula: C26H44O2
• Molecular Weight: 388.64 g/mol
• Exact Mass: 388.33
• IUPAC Name: (10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)(O)CCCCC1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CCC12C
• InChI: InChI=1S/C26H44O2/c1-24(2,28)14-6-5-7-18-9-11-22-21-10-8-19-17-20(27)12-15-26(19,4)23(21)13-16-25(18,22)3/h8,18,20-23,27-28H,5-7,9-17H2,1-4H3/t18?,20?,21?,22?,23?,25?,26-/m0/s1
• InChIKey: YXASFICLRLEFDB-HDPIBKAQSA-N
• XLogP: 6.26
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.64
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
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 (10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 145230544) is (10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

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

The canonical SMILES for (10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)(O)CCCCC1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CCC12C.

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

The InChIKey is YXASFICLRLEFDB-HDPIBKAQSA-N. The full InChI is InChI=1S/C26H44O2/c1-24(2,28)14-6-5-7-18-9-11-22-21-10-8-19-17-20(27)12-15-26(19,4)23(21)13-16-25(18,22)3/h8,18,20-23,27-28H,5-7,9-17H2,1-4H3/t18?,20?,21?,22?,23?,25?,26-/m0/s1.

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

(10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 388.64 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145230544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).