[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate

C31H48N3O6+ — CID 162813038

About [2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate

[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate (PubChem CID 162813038) has the molecular formula C31H48N3O6+ and a molecular weight of 558.74 g/mol. Its IUPAC name is [2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate
• PubChem CID: 162813038
• Molecular Formula: C31H48N3O6+
• Molecular Weight: 558.74 g/mol
• Exact Mass: 558.35
• IUPAC Name: [2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate
• SMILES: CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NCCCN1CC[NH2+]C1
• InChI: InChI=1S/C31H47N3O6/c1-29-11-8-22(35)18-21(29)4-5-23-24(29)9-12-30(2)25(23)10-13-31(30,39)26(36)19-40-28(38)7-6-27(37)33-14-3-16-34-17-15-32-20-34/h18,23-25,32,39H,3-17,19-20H2,1-2H3,(H,33,37)/p+1
• InChIKey: XVCRFUHDXWFQLN-UHFFFAOYSA-O
• XLogP: 1.48
• TPSA: 129.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.74
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate?

The IUPAC name of [2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate (CID 162813038) is [2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate.

What is the SMILES notation for [2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate?

The canonical SMILES for [2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate is CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NCCCN1CC[NH2+]C1.

What is the InChIKey of [2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate?

The InChIKey is XVCRFUHDXWFQLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H47N3O6/c1-29-11-8-22(35)18-21(29)4-5-23-24(29)9-12-30(2)25(23)10-13-31(30,39)26(36)19-40-28(38)7-6-27(37)33-14-3-16-34-17-15-32-20-34/h18,23-25,32,39H,3-17,19-20H2,1-2H3,(H,33,37)/p+1.

What are the key properties of [2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate?

[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate has a molecular weight of 558.74 g/mol, XLogP of 1.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate is sourced from PubChem (CID 162813038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).