(1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),17(25),19,21,23,26-decaene-14-carboxylic acid

C35H36F2N6O6 — CID 177379525

About (1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),17(25),19,21,23,26-decaene-14-carboxylic acid

(1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),17(25),19,21,23,26-decaene-14-carboxylic acid (PubChem CID 177379525) has the molecular formula C35H36F2N6O6 and a molecular weight of 674.71 g/mol. Its IUPAC name is (1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),17(25),19,21,23,26-decaene-14-carboxylic acid.

Molecular Properties

• Compound Name: (1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),17(25),19,21,23,26-decaene-14-carboxylic acid
• PubChem CID: 177379525
• Molecular Formula: C35H36F2N6O6
• Molecular Weight: 674.71 g/mol
• Exact Mass: 674.27
• IUPAC Name: (1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),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)COCCCCC2=O
• InChI: InChI=1S/C35H36F2N6O6/c1-20-17-41-14-13-24(20)43-25-10-4-3-9-23(25)38-34(43)48-21-16-26(32(45)46)42(18-21)31-30-29(22-8-2-5-11-27(22)49-30)39-33(40-31)35(36,37)19-47-15-7-6-12-28(41)44/h2-5,8-11,20-21,24,26H,6-7,12-19H2,1H3,(H,45,46)/t20-,21-,24+,26-/m0/s1
• InChIKey: XSSFUESIVBIHPL-ROBHXDBVSA-N
• XLogP: 5.54
• TPSA: 136.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.71
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),17(25),19,21,23,26-decaene-14-carboxylic acid?

The IUPAC name of (1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),17(25),19,21,23,26-decaene-14-carboxylic acid (CID 177379525) is (1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),17(25),19,21,23,26-decaene-14-carboxylic acid.

What is the SMILES notation for (1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),17(25),19,21,23,26-decaene-14-carboxylic acid?

The canonical SMILES for (1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),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)COCCCCC2=O.

What is the InChIKey of (1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),17(25),19,21,23,26-decaene-14-carboxylic acid?

The InChIKey is XSSFUESIVBIHPL-ROBHXDBVSA-N. The full InChI is InChI=1S/C35H36F2N6O6/c1-20-17-41-14-13-24(20)43-25-10-4-3-9-23(25)38-34(43)48-21-16-26(32(45)46)42(18-21)31-30-29(22-8-2-5-11-27(22)49-30)39-33(40-31)35(36,37)19-47-15-7-6-12-28(41)44/h2-5,8-11,20-21,24,26H,6-7,12-19H2,1H3,(H,45,46)/t20-,21-,24+,26-/m0/s1.

What are the key properties of (1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),17(25),19,21,23,26-decaene-14-carboxylic acid?

(1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),17(25),19,21,23,26-decaene-14-carboxylic acid has a molecular weight of 674.71 g/mol, XLogP of 5.54, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12S,14S,38S)-28,28-difluoro-38-methyl-35-oxo-11,18,30-trioxa-2,9,15,26,36,41-hexazaoctacyclo[34.2.2.112,15.116,27.02,10.03,8.017,25.019,24]dotetraconta-3,5,7,9,16(41),17(25),19,21,23,26-decaene-14-carboxylic acid is sourced from PubChem (CID 177379525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).