4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid

C34H55NO5 — CID 25132412

About 4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid

4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid (PubChem CID 25132412) has the molecular formula C34H55NO5 and a molecular weight of 557.82 g/mol. Its IUPAC name is 4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid
• PubChem CID: 25132412
• Molecular Formula: C34H55NO5
• Molecular Weight: 557.82 g/mol
• Exact Mass: 557.41
• IUPAC Name: 4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid
• SMILES: CC1(C)CCC23CCC4(C)C(CCC5C6(C)CC(NC(=O)CCC(=O)O)C(O)C(C)(C)C6CCC54C)C2C1OC3
• InChI: InChI=1S/C34H55NO5/c1-29(2)14-16-34-17-15-32(6)20(26(34)28(29)40-19-34)8-9-23-31(5)18-21(35-24(36)10-11-25(37)38)27(39)30(3,4)22(31)12-13-33(23,32)7/h20-23,26-28,39H,8-19H2,1-7H3,(H,35,36)(H,37,38)
• InChIKey: QSEBOSITMUOANT-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.82
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid?

The IUPAC name of 4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid (CID 25132412) is 4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid is CC1(C)CCC23CCC4(C)C(CCC5C6(C)CC(NC(=O)CCC(=O)O)C(O)C(C)(C)C6CCC54C)C2C1OC3.

What is the InChIKey of 4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid?

The InChIKey is QSEBOSITMUOANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55NO5/c1-29(2)14-16-34-17-15-32(6)20(26(34)28(29)40-19-34)8-9-23-31(5)18-21(35-24(36)10-11-25(37)38)27(39)30(3,4)22(31)12-13-33(23,32)7/h20-23,26-28,39H,8-19H2,1-7H3,(H,35,36)(H,37,38).

What are the key properties of 4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid?

4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid has a molecular weight of 557.82 g/mol, XLogP of 6.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-11-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 25132412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).