5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

C27H47NO3 — CID 169192036

About 5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone

5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 169192036) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is 5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

• Compound Name: 5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• PubChem CID: 169192036
• Molecular Formula: C27H47NO3
• Molecular Weight: 433.68 g/mol
• Exact Mass: 433.36
• IUPAC Name: 5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
• SMILES: CC(=O)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C.NCCCCC(=O)O
• InChI: InChI=1S/C22H36O.C5H11NO2/c1-14-9-11-21(3)16(13-14)5-6-17-19-8-7-18(15(2)23)22(19,4)12-10-20(17)21;6-4-2-1-3-5(7)8/h14,16-20H,5-13H2,1-4H3;1-4,6H2,(H,7,8)
• InChIKey: GOUJDEATRHEDFY-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 80.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.68
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

The IUPAC name of 5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone (CID 169192036) is 5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone.

What is the SMILES notation for 5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

The canonical SMILES for 5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is CC(=O)C1CCC2C3CCC4CC(C)CCC4(C)C3CCC12C.NCCCCC(=O)O.

What is the InChIKey of 5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

The InChIKey is GOUJDEATRHEDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O.C5H11NO2/c1-14-9-11-21(3)16(13-14)5-6-17-19-8-7-18(15(2)23)22(19,4)12-10-20(17)21;6-4-2-1-3-5(7)8/h14,16-20H,5-13H2,1-4H3;1-4,6H2,(H,7,8).

What are the key properties of 5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone?

5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 433.68 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-aminopentanoic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 169192036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).