(1S,12S,14S,37S)-21-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,32-trioxa-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(24),20,22,26-decaene-14-carboxylic acid

C34H33ClF2N6O6 — CID 174302781

About (1S,12S,14S,37S)-21-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,32-trioxa-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(24),20,22,26-decaene-14-carboxylic acid

(1S,12S,14S,37S)-21-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,32-trioxa-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(24),20,22,26-decaene-14-carboxylic acid (PubChem CID 174302781) has the molecular formula C34H33ClF2N6O6 and a molecular weight of 695.12 g/mol. Its IUPAC name is (1S,12S,14S,37S)-21-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,32-trioxa-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(24),20,22,26-decaene-14-carboxylic acid.

Molecular Properties

• Compound Name: (1S,12S,14S,37S)-21-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,32-trioxa-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(24),20,22,26-decaene-14-carboxylic acid
• PubChem CID: 174302781
• Molecular Formula: C34H33ClF2N6O6
• Molecular Weight: 695.12 g/mol
• Exact Mass: 694.21
• IUPAC Name: (1S,12S,14S,37S)-21-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,32-trioxa-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(24),20,22,26-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(nc3c1oc1cc(Cl)ccc13)C(F)(F)CCCOCC2=O
• InChI: InChI=1S/C34H33ClF2N6O6/c1-18-15-41-11-9-23(18)43-24-6-3-2-5-22(24)38-33(43)48-20-14-25(31(45)46)42(16-20)30-29-28(21-8-7-19(35)13-26(21)49-29)39-32(40-30)34(36,37)10-4-12-47-17-27(41)44/h2-3,5-8,13,18,20,23,25H,4,9-12,14-17H2,1H3,(H,45,46)/t18-,20-,23-,25-/m0/s1
• InChIKey: URARPPGCMARVNX-PMYHVQSLSA-N
• XLogP: 5.80
• 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	695.12
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,12S,14S,37S)-21-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,32-trioxa-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(24),20,22,26-decaene-14-carboxylic acid?

The IUPAC name of (1S,12S,14S,37S)-21-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,32-trioxa-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(24),20,22,26-decaene-14-carboxylic acid (CID 174302781) is (1S,12S,14S,37S)-21-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,32-trioxa-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(24),20,22,26-decaene-14-carboxylic acid.

What is the SMILES notation for (1S,12S,14S,37S)-21-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,32-trioxa-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(24),20,22,26-decaene-14-carboxylic acid?

The canonical SMILES for (1S,12S,14S,37S)-21-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,32-trioxa-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(24),20,22,26-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(nc3c1oc1cc(Cl)ccc13)C(F)(F)CCCOCC2=O.

What is the InChIKey of (1S,12S,14S,37S)-21-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,32-trioxa-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(24),20,22,26-decaene-14-carboxylic acid?

The InChIKey is URARPPGCMARVNX-PMYHVQSLSA-N. The full InChI is InChI=1S/C34H33ClF2N6O6/c1-18-15-41-11-9-23(18)43-24-6-3-2-5-22(24)38-33(43)48-20-14-25(31(45)46)42(16-20)30-29-28(21-8-7-19(35)13-26(21)49-29)39-32(40-30)34(36,37)10-4-12-47-17-27(41)44/h2-3,5-8,13,18,20,23,25H,4,9-12,14-17H2,1H3,(H,45,46)/t18-,20-,23-,25-/m0/s1.

What are the key properties of (1S,12S,14S,37S)-21-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,32-trioxa-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(24),20,22,26-decaene-14-carboxylic acid?

(1S,12S,14S,37S)-21-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,32-trioxa-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(24),20,22,26-decaene-14-carboxylic acid has a molecular weight of 695.12 g/mol, XLogP of 5.80, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,12S,14S,37S)-21-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,32-trioxa-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(24),20,22,26-decaene-14-carboxylic acid is sourced from PubChem (CID 174302781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).