(4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid

C25H42O4 — CID 163791400

About (4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid

(4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid (PubChem CID 163791400) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is (4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid
• PubChem CID: 163791400
• Molecular Formula: C25H42O4
• Molecular Weight: 406.61 g/mol
• Exact Mass: 406.31
• IUPAC Name: (4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid
• SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@@](C)(C4)[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H42O4/c1-15(4-7-22(28)29)18-5-6-20-23-19(9-11-25(18,20)3)24(2)10-8-17(26)12-16(14-24)13-21(23)27/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23-,24+,25-/m1/s1
• InChIKey: MXCFYPRFWHZINZ-LFJORCGLSA-N
• XLogP: 4.87
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.61
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid?

The IUPAC name of (4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid (CID 163791400) is (4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid.

What is the SMILES notation for (4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid?

The canonical SMILES for (4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@@](C)(C4)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid?

The InChIKey is MXCFYPRFWHZINZ-LFJORCGLSA-N. The full InChI is InChI=1S/C25H42O4/c1-15(4-7-22(28)29)18-5-6-20-23-19(9-11-25(18,20)3)24(2)10-8-17(26)12-16(14-24)13-21(23)27/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23-,24+,25-/m1/s1.

What are the key properties of (4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid?

(4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid has a molecular weight of 406.61 g/mol, XLogP of 4.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid is sourced from PubChem (CID 163791400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).