(1R,9S,11S,34S)-4-bromo-1-fluoro-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid

C32H33BrFN5O6 — CID 171724391

About (1R,9S,11S,34S)-4-bromo-1-fluoro-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid

(1R,9S,11S,34S)-4-bromo-1-fluoro-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid (PubChem CID 171724391) has the molecular formula C32H33BrFN5O6 and a molecular weight of 682.55 g/mol. Its IUPAC name is (1R,9S,11S,34S)-4-bromo-1-fluoro-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid.

Molecular Properties

• Compound Name: (1R,9S,11S,34S)-4-bromo-1-fluoro-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid
• PubChem CID: 171724391
• Molecular Formula: C32H33BrFN5O6
• Molecular Weight: 682.55 g/mol
• Exact Mass: 681.16
• IUPAC Name: (1R,9S,11S,34S)-4-bromo-1-fluoro-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid
• SMILES: C[C@H]1CN2CC[C@]1(F)c1cc(Br)cnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCOCCCC2=O
• InChI: InChI=1S/C32H33BrFN5O6/c1-18-16-38-10-9-32(18,34)22-13-19(33)15-35-30(22)44-20-14-23(31(41)42)39(17-20)29-28-27(21-5-2-3-6-24(21)45-28)36-25(37-29)8-12-43-11-4-7-26(38)40/h2-3,5-6,13,15,18,20,23H,4,7-12,14,16-17H2,1H3,(H,41,42)/t18-,20-,23-,32+/m0/s1
• InChIKey: ZJHRJSUFUHXGNF-NQEPCSKSSA-N
• XLogP: 5.03
• TPSA: 131.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R,9S,11S,34S)-4-bromo-1-fluoro-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?

The IUPAC name of (1R,9S,11S,34S)-4-bromo-1-fluoro-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid (CID 171724391) is (1R,9S,11S,34S)-4-bromo-1-fluoro-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid.

What is the SMILES notation for (1R,9S,11S,34S)-4-bromo-1-fluoro-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?

The canonical SMILES for (1R,9S,11S,34S)-4-bromo-1-fluoro-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid is C[C@H]1CN2CC[C@]1(F)c1cc(Br)cnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCOCCCC2=O.

What is the InChIKey of (1R,9S,11S,34S)-4-bromo-1-fluoro-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?

The InChIKey is ZJHRJSUFUHXGNF-NQEPCSKSSA-N. The full InChI is InChI=1S/C32H33BrFN5O6/c1-18-16-38-10-9-32(18,34)22-13-19(33)15-35-30(22)44-20-14-23(31(41)42)39(17-20)29-28-27(21-5-2-3-6-24(21)45-28)36-25(37-29)8-12-43-11-4-7-26(38)40/h2-3,5-6,13,15,18,20,23H,4,7-12,14,16-17H2,1H3,(H,41,42)/t18-,20-,23-,32+/m0/s1.

What are the key properties of (1R,9S,11S,34S)-4-bromo-1-fluoro-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?

(1R,9S,11S,34S)-4-bromo-1-fluoro-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid has a molecular weight of 682.55 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,11S,34S)-4-bromo-1-fluoro-34-methyl-31-oxo-8,15,27-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid is sourced from PubChem (CID 171724391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).