(1R,9S,11S,31S,35S)-4-bromo-1-fluoro-31,35-dimethyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid

C34H37BrFN5O6 — CID 171724356

About (1R,9S,11S,31S,35S)-4-bromo-1-fluoro-31,35-dimethyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid

(1R,9S,11S,31S,35S)-4-bromo-1-fluoro-31,35-dimethyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid (PubChem CID 171724356) has the molecular formula C34H37BrFN5O6 and a molecular weight of 710.60 g/mol. Its IUPAC name is (1R,9S,11S,31S,35S)-4-bromo-1-fluoro-31,35-dimethyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (1R,9S,11S,31S,35S)-4-bromo-1-fluoro-31,35-dimethyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid
• PubChem CID: 171724356
• Molecular Formula: C34H37BrFN5O6
• Molecular Weight: 710.60 g/mol
• Exact Mass: 709.19
• IUPAC Name: (1R,9S,11S,31S,35S)-4-bromo-1-fluoro-31,35-dimethyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid
• SMILES: C[C@H]1CCOCCCc2nc(c3oc4ccccc4c3n2)N2C[C@H](C[C@H]2C(=O)O)Oc2ncc(Br)cc2[C@@]2(F)CCN(C[C@@H]2C)C1=O
• InChI: InChI=1S/C34H37BrFN5O6/c1-19-9-13-45-12-5-8-27-38-28-23-6-3-4-7-26(23)47-29(28)30(39-27)41-18-22(15-25(41)33(43)44)46-31-24(14-21(35)16-37-31)34(36)10-11-40(32(19)42)17-20(34)2/h3-4,6-7,14,16,19-20,22,25H,5,8-13,15,17-18H2,1-2H3,(H,43,44)/t19-,20-,22-,25-,34+/m0/s1
• InChIKey: BTVMRPFRIJUDAX-GXKUEFLXSA-N
• XLogP: 5.67
• TPSA: 131.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,9S,11S,31S,35S)-4-bromo-1-fluoro-31,35-dimethyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid?

The IUPAC name of (1R,9S,11S,31S,35S)-4-bromo-1-fluoro-31,35-dimethyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid (CID 171724356) is (1R,9S,11S,31S,35S)-4-bromo-1-fluoro-31,35-dimethyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid.

What is the SMILES notation for (1R,9S,11S,31S,35S)-4-bromo-1-fluoro-31,35-dimethyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid?

The canonical SMILES for (1R,9S,11S,31S,35S)-4-bromo-1-fluoro-31,35-dimethyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid is C[C@H]1CCOCCCc2nc(c3oc4ccccc4c3n2)N2C[C@H](C[C@H]2C(=O)O)Oc2ncc(Br)cc2[C@@]2(F)CCN(C[C@@H]2C)C1=O.

What is the InChIKey of (1R,9S,11S,31S,35S)-4-bromo-1-fluoro-31,35-dimethyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid?

The InChIKey is BTVMRPFRIJUDAX-GXKUEFLXSA-N. The full InChI is InChI=1S/C34H37BrFN5O6/c1-19-9-13-45-12-5-8-27-38-28-23-6-3-4-7-26(23)47-29(28)30(39-27)41-18-22(15-25(41)33(43)44)46-31-24(14-21(35)16-37-31)34(36)10-11-40(32(19)42)17-20(34)2/h3-4,6-7,14,16,19-20,22,25H,5,8-13,15,17-18H2,1-2H3,(H,43,44)/t19-,20-,22-,25-,34+/m0/s1.

What are the key properties of (1R,9S,11S,31S,35S)-4-bromo-1-fluoro-31,35-dimethyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid?

(1R,9S,11S,31S,35S)-4-bromo-1-fluoro-31,35-dimethyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid has a molecular weight of 710.60 g/mol, XLogP of 5.67, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,11S,31S,35S)-4-bromo-1-fluoro-31,35-dimethyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid is sourced from PubChem (CID 171724356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).