[(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate

C32H50O4 — CID 98657101

About [(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate

[(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate (PubChem CID 98657101) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is [(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate.

Molecular Properties

• Compound Name: [(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
• PubChem CID: 98657101
• Molecular Formula: C32H50O4
• Molecular Weight: 498.75 g/mol
• Exact Mass: 498.37
• IUPAC Name: [(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@H]4[C@H]5OC(=O)[C@]4(CCC5(C)C)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C32H50O4/c1-19(33)35-23-12-13-29(6)21(28(23,4)5)11-14-31(8)22(29)10-9-20-24-25-27(2,3)15-17-32(24,26(34)36-25)18-16-30(20,31)7/h20-25H,9-18H2,1-8H3/t20-,21+,22+,23-,24-,25+,29-,30+,31+,32+/m0/s1
• InChIKey: LRSKMNLPUCXLLZ-PSHYBFDNSA-N
• XLogP: 7.34
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.75
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate?

The IUPAC name of [(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate (CID 98657101) is [(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate.

What is the SMILES notation for [(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate?

The canonical SMILES for [(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@H]4[C@H]5OC(=O)[C@]4(CCC5(C)C)CC[C@]23C)C1(C)C.

What is the InChIKey of [(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate?

The InChIKey is LRSKMNLPUCXLLZ-PSHYBFDNSA-N. The full InChI is InChI=1S/C32H50O4/c1-19(33)35-23-12-13-29(6)21(28(23,4)5)11-14-31(8)22(29)10-9-20-24-25-27(2,3)15-17-32(24,26(34)36-25)18-16-30(20,31)7/h20-25H,9-18H2,1-8H3/t20-,21+,22+,23-,24-,25+,29-,30+,31+,32+/m0/s1.

What are the key properties of [(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate?

[(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate has a molecular weight of 498.75 g/mol, XLogP of 7.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate is sourced from PubChem (CID 98657101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).