2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,19R)-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]benzoate

C38H53O5- — CID 19181290

About 2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,19R)-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]benzoate

2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,19R)-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]benzoate (PubChem CID 19181290) has the molecular formula C38H53O5- and a molecular weight of 589.84 g/mol. Its IUPAC name is 2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,19R)-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]benzoate.

Molecular Properties

• Compound Name: 2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,19R)-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]benzoate
• PubChem CID: 19181290
• Molecular Formula: C38H53O5-
• Molecular Weight: 589.84 g/mol
• Exact Mass: 589.39
• IUPAC Name: 2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,19R)-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]benzoate
• SMILES: CC1(C)CC[C@@]23CC[C@]4(C)[C@@H](CC[C@H]5[C@@]6(C)CC[C@@H](OC(=O)c7ccccc7C(=O)[O-])C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3
• 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)/p-1/t25-,26-,27-,28+,29+,30+,35-,36+,37+,38-/m0/s1
• InChIKey: UWRNPJWINMCXCL-RWBMUDROSA-M
• XLogP: 7.47
• TPSA: 75.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.84
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,19R)-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]benzoate?

The IUPAC name of 2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,19R)-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]benzoate (CID 19181290) is 2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,19R)-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]benzoate.

What is the SMILES notation for 2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,19R)-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]benzoate?

The canonical SMILES for 2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,19R)-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]benzoate is CC1(C)CC[C@@]23CC[C@]4(C)[C@@H](CC[C@H]5[C@@]6(C)CC[C@@H](OC(=O)c7ccccc7C(=O)[O-])C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2[C@H]1OC3.

What is the InChIKey of 2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,19R)-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]benzoate?

The InChIKey is UWRNPJWINMCXCL-RWBMUDROSA-M. 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)/p-1/t25-,26-,27-,28+,29+,30+,35-,36+,37+,38-/m0/s1.

What are the key properties of 2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,19R)-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]benzoate?

2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,19R)-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]benzoate has a molecular weight of 589.84 g/mol, XLogP of 7.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,4R,5R,8R,10R,13R,14S,17S,18S,19R)-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]benzoate is sourced from PubChem (CID 19181290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).