1-[4-[(2S,3S,10S,13S,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]nonan-1-one

C32H56N2O3 — CID 25014971

About 1-[4-[(2S,3S,10S,13S,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]nonan-1-one

1-[4-[(2S,3S,10S,13S,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]nonan-1-one (PubChem CID 25014971) has the molecular formula C32H56N2O3 and a molecular weight of 516.81 g/mol. Its IUPAC name is 1-[4-[(2S,3S,10S,13S,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]nonan-1-one.

Molecular Properties

• Compound Name: 1-[4-[(2S,3S,10S,13S,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]nonan-1-one
• PubChem CID: 25014971
• Molecular Formula: C32H56N2O3
• Molecular Weight: 516.81 g/mol
• Exact Mass: 516.43
• IUPAC Name: 1-[4-[(2S,3S,10S,13S,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]nonan-1-one
• SMILES: CCCCCCCCC(=O)N1CCN([C@H]2C[C@@]3(C)C(CCC4C3CC[C@@]3(C)C4CC[C@@H]3O)C[C@@H]2O)CC1
• InChI: InChI=1S/C32H56N2O3/c1-4-5-6-7-8-9-10-30(37)34-19-17-33(18-20-34)27-22-32(3)23(21-28(27)35)11-12-24-25-13-14-29(36)31(25,2)16-15-26(24)32/h23-29,35-36H,4-22H2,1-3H3/t23?,24?,25?,26?,27-,28-,29-,31-,32-/m0/s1
• InChIKey: KTMYRAVLAUDSCC-FYJCOOOVSA-N
• XLogP: 5.62
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.81
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,3S,10S,13S,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]nonan-1-one?

The IUPAC name of 1-[4-[(2S,3S,10S,13S,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]nonan-1-one (CID 25014971) is 1-[4-[(2S,3S,10S,13S,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]nonan-1-one.

What is the SMILES notation for 1-[4-[(2S,3S,10S,13S,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]nonan-1-one?

The canonical SMILES for 1-[4-[(2S,3S,10S,13S,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]nonan-1-one is CCCCCCCCC(=O)N1CCN([C@H]2C[C@@]3(C)C(CCC4C3CC[C@@]3(C)C4CC[C@@H]3O)C[C@@H]2O)CC1.

What is the InChIKey of 1-[4-[(2S,3S,10S,13S,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]nonan-1-one?

The InChIKey is KTMYRAVLAUDSCC-FYJCOOOVSA-N. The full InChI is InChI=1S/C32H56N2O3/c1-4-5-6-7-8-9-10-30(37)34-19-17-33(18-20-34)27-22-32(3)23(21-28(27)35)11-12-24-25-13-14-29(36)31(25,2)16-15-26(24)32/h23-29,35-36H,4-22H2,1-3H3/t23?,24?,25?,26?,27-,28-,29-,31-,32-/m0/s1.

What are the key properties of 1-[4-[(2S,3S,10S,13S,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]nonan-1-one?

1-[4-[(2S,3S,10S,13S,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]nonan-1-one has a molecular weight of 516.81 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2S,3S,10S,13S,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]nonan-1-one is sourced from PubChem (CID 25014971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).