N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide

C31H53N3O4 — CID 16656669

About N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide

N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide (PubChem CID 16656669) has the molecular formula C31H53N3O4 and a molecular weight of 531.78 g/mol. Its IUPAC name is N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide
• PubChem CID: 16656669
• Molecular Formula: C31H53N3O4
• Molecular Weight: 531.78 g/mol
• Exact Mass: 531.40
• IUPAC Name: N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide
• SMILES: CCCCCC(=O)NCC(=O)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)C[C@@H]2O)CC1
• InChI: InChI=1S/C31H53N3O4/c1-4-5-6-7-28(37)32-20-29(38)34-16-14-33(15-17-34)25-19-31(3)21(18-26(25)35)8-9-22-23-10-11-27(36)30(23,2)13-12-24(22)31/h21-27,35-36H,4-20H2,1-3H3,(H,32,37)/t21-,22-,23-,24-,25-,26-,27-,30-,31-/m0/s1
• InChIKey: ILPOPVVLIGJWKB-SWDNWTHUSA-N
• XLogP: 3.57
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.78
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide?

The IUPAC name of N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide (CID 16656669) is N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide.

What is the SMILES notation for N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide?

The canonical SMILES for N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide is CCCCCC(=O)NCC(=O)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)C[C@@H]2O)CC1.

What is the InChIKey of N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide?

The InChIKey is ILPOPVVLIGJWKB-SWDNWTHUSA-N. The full InChI is InChI=1S/C31H53N3O4/c1-4-5-6-7-28(37)32-20-29(38)34-16-14-33(15-17-34)25-19-31(3)21(18-26(25)35)8-9-22-23-10-11-27(36)30(23,2)13-12-24(22)31/h21-27,35-36H,4-20H2,1-3H3,(H,32,37)/t21-,22-,23-,24-,25-,26-,27-,30-,31-/m0/s1.

What are the key properties of N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide?

N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide has a molecular weight of 531.78 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide is sourced from PubChem (CID 16656669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).