3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C32H55NO2 — CID 176575134

About 3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 176575134) has the molecular formula C32H55NO2 and a molecular weight of 485.80 g/mol. Its IUPAC name is 3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 176575134
• Molecular Formula: C32H55NO2
• Molecular Weight: 485.80 g/mol
• Exact Mass: 485.42
• IUPAC Name: 3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(C)CCCCC1CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C.CC(O)C(O)CC#N
• InChI: InChI=1S/C27H46.C5H9NO2/c1-19(2)8-6-7-9-21-11-13-24-23-12-10-22-18-20(3)14-16-27(22,5)25(23)15-17-26(21,24)4;1-4(7)5(8)2-3-6/h10,19-21,23-25H,6-9,11-18H2,1-5H3;4-5,7-8H,2H2,1H3
• InChIKey: TYZAZPJPJVQDGN-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 64.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.80
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of 3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 176575134) is 3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for 3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for 3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCCCC1CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C.CC(O)C(O)CC#N.

What is the InChIKey of 3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is TYZAZPJPJVQDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46.C5H9NO2/c1-19(2)8-6-7-9-21-11-13-24-23-12-10-22-18-20(3)14-16-27(22,5)25(23)15-17-26(21,24)4;1-4(7)5(8)2-3-6/h10,19-21,23-25H,6-9,11-18H2,1-5H3;4-5,7-8H,2H2,1H3.

What are the key properties of 3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 485.80 g/mol, XLogP of 8.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydroxypentanenitrile;3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 176575134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).