12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid

C31H52O4 — CID 70128982

About 12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid

12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid (PubChem CID 70128982) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is 12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid.

Molecular Properties

• Compound Name: 12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid
• PubChem CID: 70128982
• Molecular Formula: C31H52O4
• Molecular Weight: 488.75 g/mol
• Exact Mass: 488.39
• IUPAC Name: 12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid
• SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](CCCCCCCCCCCC(=O)O)C[C@]2(C)[C@@H](O)CC[C@@H]12
• InChI: InChI=1S/C31H52O4/c1-30-19-18-24(32)20-23(30)14-15-25-26-16-17-27(33)31(26,2)21-22(29(25)30)12-10-8-6-4-3-5-7-9-11-13-28(34)35/h22-23,25-27,29,33H,3-21H2,1-2H3,(H,34,35)/t22-,23-,25-,26-,27-,29-,30-,31-/m0/s1
• InChIKey: KFFMROPRVIXHIN-JHIDGQKESA-N
• XLogP: 7.56
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.75
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid?

The IUPAC name of 12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid (CID 70128982) is 12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid.

What is the SMILES notation for 12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid?

The canonical SMILES for 12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid is C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](CCCCCCCCCCCC(=O)O)C[C@]2(C)[C@@H](O)CC[C@@H]12.

What is the InChIKey of 12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid?

The InChIKey is KFFMROPRVIXHIN-JHIDGQKESA-N. The full InChI is InChI=1S/C31H52O4/c1-30-19-18-24(32)20-23(30)14-15-25-26-16-17-27(33)31(26,2)21-22(29(25)30)12-10-8-6-4-3-5-7-9-11-13-28(34)35/h22-23,25-27,29,33H,3-21H2,1-2H3,(H,34,35)/t22-,23-,25-,26-,27-,29-,30-,31-/m0/s1.

What are the key properties of 12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid?

12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid has a molecular weight of 488.75 g/mol, XLogP of 7.56, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]dodecanoic acid is sourced from PubChem (CID 70128982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).