3-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-oxo-1H-pyridine-4-carbaldehyde

C30H43NO3 — CID 57038864

About 3-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-oxo-1H-pyridine-4-carbaldehyde

3-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-oxo-1H-pyridine-4-carbaldehyde (PubChem CID 57038864) has the molecular formula C30H43NO3 and a molecular weight of 465.68 g/mol. Its IUPAC name is 3-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-oxo-1H-pyridine-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-oxo-1H-pyridine-4-carbaldehyde
• PubChem CID: 57038864
• Molecular Formula: C30H43NO3
• Molecular Weight: 465.68 g/mol
• Exact Mass: 465.32
• IUPAC Name: 3-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-oxo-1H-pyridine-4-carbaldehyde
• SMILES: C[C@H](CCC(=O)c1c(C=O)cc[nH]c1=O)[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C30H43NO3/c1-19(7-12-26(33)27-20(18-32)14-17-31-28(27)34)23-10-11-24-22-9-8-21-6-4-5-15-29(21,2)25(22)13-16-30(23,24)3/h14,17-19,21-25H,4-13,15-16H2,1-3H3,(H,31,34)/t19-,21?,22?,23-,24?,25?,29+,30-/m1/s1
• InChIKey: AFLWBNVYOONBFR-WVEYTROBSA-N
• XLogP: 6.84
• TPSA: 67.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.68
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-oxo-1H-pyridine-4-carbaldehyde (CID 57038864) is 3-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-oxo-1H-pyridine-4-carbaldehyde.

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

The canonical SMILES for 3-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-oxo-1H-pyridine-4-carbaldehyde is C[C@H](CCC(=O)c1c(C=O)cc[nH]c1=O)[C@H]1CCC2C3CCC4CCCC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is AFLWBNVYOONBFR-WVEYTROBSA-N. The full InChI is InChI=1S/C30H43NO3/c1-19(7-12-26(33)27-20(18-32)14-17-31-28(27)34)23-10-11-24-22-9-8-21-6-4-5-15-29(21,2)25(22)13-16-30(23,24)3/h14,17-19,21-25H,4-13,15-16H2,1-3H3,(H,31,34)/t19-,21?,22?,23-,24?,25?,29+,30-/m1/s1.

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

3-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-oxo-1H-pyridine-4-carbaldehyde has a molecular weight of 465.68 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-2-oxo-1H-pyridine-4-carbaldehyde is sourced from PubChem (CID 57038864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).