(1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid

C35H34F4N6O5 — CID 174302271

About (1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid

(1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid (PubChem CID 174302271) has the molecular formula C35H34F4N6O5 and a molecular weight of 694.69 g/mol. Its IUPAC name is (1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid.

Molecular Properties

• Compound Name: (1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid
• PubChem CID: 174302271
• Molecular Formula: C35H34F4N6O5
• Molecular Weight: 694.69 g/mol
• Exact Mass: 694.25
• IUPAC Name: (1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid
• SMILES: C[C@H]1CN2CC[C@@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)C(F)(F)CCCCC(F)(F)C2=O
• InChI: InChI=1S/C35H34F4N6O5/c1-19-17-43-15-12-23(19)45-24-10-4-3-9-22(24)40-33(45)49-20-16-25(30(46)47)44(18-20)29-28-27(21-8-2-5-11-26(21)50-28)41-31(42-29)34(36,37)13-6-7-14-35(38,39)32(43)48/h2-5,8-11,19-20,23,25H,6-7,12-18H2,1H3,(H,46,47)/t19-,20-,23-,25-/m0/s1
• InChIKey: YOJMECFZRCOHHH-WRVHCEFRSA-N
• XLogP: 6.55
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.69
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?

The IUPAC name of (1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid (CID 174302271) is (1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid.

What is the SMILES notation for (1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?

The canonical SMILES for (1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid is C[C@H]1CN2CC[C@@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)C(F)(F)CCCCC(F)(F)C2=O.

What is the InChIKey of (1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?

The InChIKey is YOJMECFZRCOHHH-WRVHCEFRSA-N. The full InChI is InChI=1S/C35H34F4N6O5/c1-19-17-43-15-12-23(19)45-24-10-4-3-9-22(24)40-33(45)49-20-16-25(30(46)47)44(18-20)29-28-27(21-8-2-5-11-26(21)50-28)41-31(42-29)34(36,37)13-6-7-14-35(38,39)32(43)48/h2-5,8-11,19-20,23,25H,6-7,12-18H2,1H3,(H,46,47)/t19-,20-,23-,25-/m0/s1.

What are the key properties of (1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?

(1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid has a molecular weight of 694.69 g/mol, XLogP of 6.55, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,12S,14S,37S)-28,28,33,33-tetrafluoro-37-methyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid is sourced from PubChem (CID 174302271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).