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]-N-methylpyrrolidine-3-carboxamide

C30H48N2O3 — CID 170306313

About 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]-N-methylpyrrolidine-3-carboxamide

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]-N-methylpyrrolidine-3-carboxamide (PubChem CID 170306313) has the molecular formula C30H48N2O3 and a molecular weight of 484.73 g/mol. Its IUPAC name is 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]-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 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]-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 170306313
• Molecular Formula: C30H48N2O3
• Molecular Weight: 484.73 g/mol
• Exact Mass: 484.37
• IUPAC Name: 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]-N-methylpyrrolidine-3-carboxamide
• SMILES: CNC(=O)C1CCN(C(=O)CCC(C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1
• InChI: InChI=1S/C30H48N2O3/c1-19(5-10-27(34)32-16-13-20(18-32)28(35)31-4)24-8-9-25-23-7-6-21-17-22(33)11-14-29(21,2)26(23)12-15-30(24,25)3/h6,19-20,22-26,33H,5,7-18H2,1-4H3,(H,31,35)/t19?,20?,22-,23-,24+,25-,26-,29-,30+/m0/s1
• InChIKey: ZTLWFPRUAWDKQH-QYUPMBCSSA-N
• XLogP: 4.94
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.73
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of 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]-N-methylpyrrolidine-3-carboxamide (CID 170306313) is 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]-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for 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]-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for 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]-N-methylpyrrolidine-3-carboxamide is CNC(=O)C1CCN(C(=O)CCC(C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1.

What is the InChIKey of 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]-N-methylpyrrolidine-3-carboxamide?

The InChIKey is ZTLWFPRUAWDKQH-QYUPMBCSSA-N. The full InChI is InChI=1S/C30H48N2O3/c1-19(5-10-27(34)32-16-13-20(18-32)28(35)31-4)24-8-9-25-23-7-6-21-17-22(33)11-14-29(21,2)26(23)12-15-30(24,25)3/h6,19-20,22-26,33H,5,7-18H2,1-4H3,(H,31,35)/t19?,20?,22-,23-,24+,25-,26-,29-,30+/m0/s1.

What are the key properties of 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]-N-methylpyrrolidine-3-carboxamide?

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]-N-methylpyrrolidine-3-carboxamide has a molecular weight of 484.73 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 170306313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).