3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide

C26H31N3O3 — CID 137354966

About 3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide

3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide (PubChem CID 137354966) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide.

Molecular Properties

• Compound Name: 3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide
• PubChem CID: 137354966
• Molecular Formula: C26H31N3O3
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.24
• IUPAC Name: 3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide
• SMILES: C[C@]12CCC3c4ccccc4CCC3C1C(CCC(=O)Nc1ncccc1O)C/C2=N\O
• InChI: InChI=1S/C26H31N3O3/c1-26-13-12-19-18-6-3-2-5-16(18)8-10-20(19)24(26)17(15-22(26)29-32)9-11-23(31)28-25-21(30)7-4-14-27-25/h2-7,14,17,19-20,24,30,32H,8-13,15H2,1H3,(H,27,28,31)/b29-22+/t17?,19?,20?,24?,26-/m1/s1
• InChIKey: YWWLANNWSAWLTB-UXMBZZLQSA-N
• XLogP: 5.12
• TPSA: 94.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide?

The IUPAC name of 3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide (CID 137354966) is 3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide.

What is the SMILES notation for 3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide?

The canonical SMILES for 3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide is C[C@]12CCC3c4ccccc4CCC3C1C(CCC(=O)Nc1ncccc1O)C/C2=N\O.

What is the InChIKey of 3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide?

The InChIKey is YWWLANNWSAWLTB-UXMBZZLQSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-26-13-12-19-18-6-3-2-5-16(18)8-10-20(19)24(26)17(15-22(26)29-32)9-11-23(31)28-25-21(30)7-4-14-27-25/h2-7,14,17,19-20,24,30,32H,8-13,15H2,1H3,(H,27,28,31)/b29-22+/t17?,19?,20?,24?,26-/m1/s1.

What are the key properties of 3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide?

3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide has a molecular weight of 433.55 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(13S,15R,17E)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(3-hydroxy-2-pyridinyl)propanamide is sourced from PubChem (CID 137354966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).