2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid

C38H54O5 — CID 66575860

About 2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid

2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid (PubChem CID 66575860) has the molecular formula C38H54O5 and a molecular weight of 590.85 g/mol. Its IUPAC name is 2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid
• PubChem CID: 66575860
• Molecular Formula: C38H54O5
• Molecular Weight: 590.85 g/mol
• Exact Mass: 590.40
• IUPAC Name: 2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid
• SMILES: CC1(C)CCC23CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@H](OC(=O)c7ccccc7C(=O)O)C(C)(C)C6CC[C@]54C)C2C1OC3
• InChI: InChI=1S/C38H54O5/c1-33(2)18-20-38-21-19-36(6)25(29(38)30(33)42-22-38)12-13-27-35(5)16-15-28(34(3,4)26(35)14-17-37(27,36)7)43-32(41)24-11-9-8-10-23(24)31(39)40/h8-11,25-30H,12-22H2,1-7H3,(H,39,40)/t25?,26?,27?,28-,29?,30?,35-,36+,37+,38?/m0/s1
• InChIKey: UWRNPJWINMCXCL-KHPAGQOJSA-N
• XLogP: 8.80
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.85
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid?

The IUPAC name of 2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid (CID 66575860) is 2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid.

What is the SMILES notation for 2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid?

The canonical SMILES for 2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid is CC1(C)CCC23CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@H](OC(=O)c7ccccc7C(=O)O)C(C)(C)C6CC[C@]54C)C2C1OC3.

What is the InChIKey of 2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid?

The InChIKey is UWRNPJWINMCXCL-KHPAGQOJSA-N. The full InChI is InChI=1S/C38H54O5/c1-33(2)18-20-38-21-19-36(6)25(29(38)30(33)42-22-38)12-13-27-35(5)16-15-28(34(3,4)26(35)14-17-37(27,36)7)43-32(41)24-11-9-8-10-23(24)31(39)40/h8-11,25-30H,12-22H2,1-7H3,(H,39,40)/t25?,26?,27?,28-,29?,30?,35-,36+,37+,38?/m0/s1.

What are the key properties of 2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid?

2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid has a molecular weight of 590.85 g/mol, XLogP of 8.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R,5R,10S,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxycarbonyl]benzoic acid is sourced from PubChem (CID 66575860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).