[(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate

C32H49F3O3 — CID 51894861

About [(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate

[(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate (PubChem CID 51894861) has the molecular formula C32H49F3O3 and a molecular weight of 538.74 g/mol. Its IUPAC name is [(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate
• PubChem CID: 51894861
• Molecular Formula: C32H49F3O3
• Molecular Weight: 538.74 g/mol
• Exact Mass: 538.36
• IUPAC Name: [(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate
• SMILES: CC1(C)CC[C@@]23CC[C@]4(C)[C@@H](CC[C@H]5[C@@]6(C)CC[C@H](OC(=O)C(F)(F)F)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@@H]1OC3
• InChI: InChI=1S/C32H49F3O3/c1-26(2)14-16-31-17-15-29(6)19(23(31)24(26)37-18-31)8-9-21-28(5)12-11-22(38-25(36)32(33,34)35)27(3,4)20(28)10-13-30(21,29)7/h19-24H,8-18H2,1-7H3/t19-,20-,21-,22-,23-,24-,28-,29+,30+,31-/m0/s1
• InChIKey: PADGYJZYTIBEJC-RDEAEXJNSA-N
• XLogP: 8.35
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.74
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate (CID 51894861) is [(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate is CC1(C)CC[C@@]23CC[C@]4(C)[C@@H](CC[C@H]5[C@@]6(C)CC[C@H](OC(=O)C(F)(F)F)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@@H]1OC3.

What is the InChIKey of [(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate?

The InChIKey is PADGYJZYTIBEJC-RDEAEXJNSA-N. The full InChI is InChI=1S/C32H49F3O3/c1-26(2)14-16-31-17-15-29(6)19(23(31)24(26)37-18-31)8-9-21-28(5)12-11-22(38-25(36)32(33,34)35)27(3,4)20(28)10-13-30(21,29)7/h19-24H,8-18H2,1-7H3/t19-,20-,21-,22-,23-,24-,28-,29+,30+,31-/m0/s1.

What are the key properties of [(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate?

[(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate has a molecular weight of 538.74 g/mol, XLogP of 8.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,8R,10S,13R,14S,17S,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 51894861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).