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

C30H48O4 — CID 67958659

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

11-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]undecanoic acid (PubChem CID 67958659) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 11-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]undecanoic acid
• PubChem CID: 67958659
• Molecular Formula: C30H48O4
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.36
• IUPAC Name: 11-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]undecanoic acid
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC(CCCCCCCCCCC(=O)O)[C@@]43C)[C@@H]1CC[C@@H]2O
• InChI: InChI=1S/C30H48O4/c1-29-18-17-26-24(25(29)15-16-27(29)32)14-13-22-20-23(31)19-21(30(22,26)2)11-9-7-5-3-4-6-8-10-12-28(33)34/h20-21,24-27,32H,3-19H2,1-2H3,(H,33,34)/t21?,24-,25-,26-,27-,29-,30-/m0/s1
• InChIKey: HOFKNEQDRHFPTO-GPSMWGOISA-N
• XLogP: 7.09
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	7.09
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 11-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]undecanoic acid?

The IUPAC name of 11-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]undecanoic acid (CID 67958659) is 11-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]undecanoic acid.

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

The canonical SMILES for 11-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]undecanoic acid is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC(CCCCCCCCCCC(=O)O)[C@@]43C)[C@@H]1CC[C@@H]2O.

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

The InChIKey is HOFKNEQDRHFPTO-GPSMWGOISA-N. The full InChI is InChI=1S/C30H48O4/c1-29-18-17-26-24(25(29)15-16-27(29)32)14-13-22-20-23(31)19-21(30(22,26)2)11-9-7-5-3-4-6-8-10-12-28(33)34/h20-21,24-27,32H,3-19H2,1-2H3,(H,33,34)/t21?,24-,25-,26-,27-,29-,30-/m0/s1.

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

11-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]undecanoic acid has a molecular weight of 472.71 g/mol, XLogP of 7.09, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]undecanoic acid is sourced from PubChem (CID 67958659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).