acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene

C36H36F3N7O3S — CID 171078899

About acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene

acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene (PubChem CID 171078899) has the molecular formula C36H36F3N7O3S and a molecular weight of 703.79 g/mol. Its IUPAC name is acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene.

Molecular Properties

• Compound Name: acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene
• PubChem CID: 171078899
• Molecular Formula: C36H36F3N7O3S
• Molecular Weight: 703.79 g/mol
• Exact Mass: 703.26
• IUPAC Name: acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene
• SMILES: CC(=O)O.CCc1cccc(C2(C)CCC(F)(F)COc3ccn(n3)Cc3c(c(F)cc4[nH]ccc34)Sc3ccnc(c3)-c3nc2nn3C)c1
• InChI: InChI=1S/C34H32F3N7OS.C2H4O2/c1-4-21-6-5-7-22(16-21)33(2)11-12-34(36,37)20-45-29-10-15-44(41-29)19-25-24-9-14-38-27(24)18-26(35)30(25)46-23-8-13-39-28(17-23)31-40-32(33)42-43(31)3;1-2(3)4/h5-10,13-18,38H,4,11-12,19-20H2,1-3H3;1H3,(H,3,4)
• InChIKey: UPBGCUZCRKRLGW-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 123.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.79
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene?

The IUPAC name of acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene (CID 171078899) is acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene.

What is the SMILES notation for acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene?

The canonical SMILES for acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene is CC(=O)O.CCc1cccc(C2(C)CCC(F)(F)COc3ccn(n3)Cc3c(c(F)cc4[nH]ccc34)Sc3ccnc(c3)-c3nc2nn3C)c1.

What is the InChIKey of acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene?

The InChIKey is UPBGCUZCRKRLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7OS.C2H4O2/c1-4-21-6-5-7-22(16-21)33(2)11-12-34(36,37)20-45-29-10-15-44(41-29)19-25-24-9-14-38-27(24)18-26(35)30(25)46-23-8-13-39-28(17-23)31-40-32(33)42-43(31)3;1-2(3)4/h5-10,13-18,38H,4,11-12,19-20H2,1-3H3;1H3,(H,3,4).

What are the key properties of acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene?

acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene has a molecular weight of 703.79 g/mol, XLogP of 7.66, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;6-(3-ethylphenyl)-9,9,24-trifluoro-3,6-dimethyl-11-oxa-26-thia-3,4,15,21,30,32,33-heptazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaene is sourced from PubChem (CID 171078899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).