2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid

C26H30O5 — CID 154100632

About 2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid

2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid (PubChem CID 154100632) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
• PubChem CID: 154100632
• Molecular Formula: C26H30O5
• Molecular Weight: 422.52 g/mol
• Exact Mass: 422.21
• IUPAC Name: 2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@@]2(O)c1ccccc1C(=O)O
• InChI: InChI=1S/C26H30O5/c1-24-11-9-21-18(7-6-16-14-17(28)8-12-25(16,21)15-27)20(24)10-13-26(24,31)22-5-3-2-4-19(22)23(29)30/h2-5,14-15,18,20-21,31H,6-13H2,1H3,(H,29,30)/t18-,20-,21-,24-,25+,26+/m0/s1
• InChIKey: RJIMRSDEMWRLIM-NVMZHDJTSA-N
• XLogP: 4.28
• TPSA: 91.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.52
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid?

The IUPAC name of 2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid (CID 154100632) is 2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid.

What is the SMILES notation for 2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid?

The canonical SMILES for 2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C=O)[C@@H]1CC[C@@]2(O)c1ccccc1C(=O)O.

What is the InChIKey of 2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid?

The InChIKey is RJIMRSDEMWRLIM-NVMZHDJTSA-N. The full InChI is InChI=1S/C26H30O5/c1-24-11-9-21-18(7-6-16-14-17(28)8-12-25(16,21)15-27)20(24)10-13-26(24,31)22-5-3-2-4-19(22)23(29)30/h2-5,14-15,18,20-21,31H,6-13H2,1H3,(H,29,30)/t18-,20-,21-,24-,25+,26+/m0/s1.

What are the key properties of 2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid?

2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid has a molecular weight of 422.52 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,9S,10S,13S,14S,17S)-10-formyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid is sourced from PubChem (CID 154100632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).