N-[(3S)-1-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide

C33H50N4O3 — CID 170306545

About N-[(3S)-1-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide

N-[(3S)-1-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 170306545) has the molecular formula C33H50N4O3 and a molecular weight of 550.79 g/mol. Its IUPAC name is N-[(3S)-1-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 170306545
• Molecular Formula: C33H50N4O3
• Molecular Weight: 550.79 g/mol
• Exact Mass: 550.39
• IUPAC Name: N-[(3S)-1-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
• SMILES: CC(CCC(=O)N1CC[C@H](NC(=O)c2cnn(C)c2)C1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H50N4O3/c1-21(5-10-30(39)37-16-13-24(20-37)35-31(40)22-18-34-36(4)19-22)27-8-9-28-26-7-6-23-17-25(38)11-14-32(23,2)29(26)12-15-33(27,28)3/h6,18-19,21,24-29,38H,5,7-17,20H2,1-4H3,(H,35,40)/t21?,24-,25-,26-,27+,28-,29-,32-,33+/m0/s1
• InChIKey: KKTKEVDKHXIMLE-IKSBEMPQSA-N
• XLogP: 5.11
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.79
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[(3S)-1-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide (CID 170306545) is N-[(3S)-1-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(3S)-1-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[(3S)-1-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide is CC(CCC(=O)N1CC[C@H](NC(=O)c2cnn(C)c2)C1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of N-[(3S)-1-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide?

The InChIKey is KKTKEVDKHXIMLE-IKSBEMPQSA-N. The full InChI is InChI=1S/C33H50N4O3/c1-21(5-10-30(39)37-16-13-24(20-37)35-31(40)22-18-34-36(4)19-22)27-8-9-28-26-7-6-23-17-25(38)11-14-32(23,2)29(26)12-15-33(27,28)3/h6,18-19,21,24-29,38H,5,7-17,20H2,1-4H3,(H,35,40)/t21?,24-,25-,26-,27+,28-,29-,32-,33+/m0/s1.

What are the key properties of N-[(3S)-1-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide?

N-[(3S)-1-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 550.79 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 170306545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).