13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid

C23H29IO4 — CID 163412318

About 13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid

13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid (PubChem CID 163412318) has the molecular formula C23H29IO4 and a molecular weight of 496.39 g/mol. Its IUPAC name is 13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid.

Molecular Properties

• Compound Name: 13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid
• PubChem CID: 163412318
• Molecular Formula: C23H29IO4
• Molecular Weight: 496.39 g/mol
• Exact Mass: 496.11
• IUPAC Name: 13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid
• SMILES: CCCC1(C)CC=C2C3=C(CCC21I=O)C1(C)CCC(=O)C=C1CC3C(=O)O
• InChI: InChI=1S/C23H29IO4/c1-4-8-21(2)9-6-18-19-16(20(26)27)13-14-12-15(25)5-10-22(14,3)17(19)7-11-23(18,21)24-28/h6,12,16H,4-5,7-11,13H2,1-3H3,(H,26,27)
• InChIKey: ABNNUQBIZQKEGU-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.39
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid?

The IUPAC name of 13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid (CID 163412318) is 13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid.

What is the SMILES notation for 13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid?

The canonical SMILES for 13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid is CCCC1(C)CC=C2C3=C(CCC21I=O)C1(C)CCC(=O)C=C1CC3C(=O)O.

What is the InChIKey of 13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid?

The InChIKey is ABNNUQBIZQKEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29IO4/c1-4-8-21(2)9-6-18-19-16(20(26)27)13-14-12-15(25)5-10-22(14,3)17(19)7-11-23(18,21)24-28/h6,12,16H,4-5,7-11,13H2,1-3H3,(H,26,27).

What are the key properties of 13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid?

13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid has a molecular weight of 496.39 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-iodosyl-10,17-dimethyl-3-oxo-17-propyl-2,6,7,11,12,16-hexahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid is sourced from PubChem (CID 163412318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).