(1R,9S,11S,34S)-4-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[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

C32H30ClF3N6O7 — CID 171724373

About (1R,9S,11S,34S)-4-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[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-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[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 171724373) has the molecular formula C32H30ClF3N6O7 and a molecular weight of 703.07 g/mol. Its IUPAC name is (1R,9S,11S,34S)-4-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[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-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[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: 171724373
• Molecular Formula: C32H30ClF3N6O7
• Molecular Weight: 703.07 g/mol
• Exact Mass: 702.18
• IUPAC Name: (1R,9S,11S,34S)-4-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[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(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)C(F)(F)C(=O)N(C)CCOC2=O
• InChI: InChI=1S/C32H30ClF3N6O7/c1-16-14-41-8-7-31(16,34)20-11-17(33)13-37-26(20)48-18-12-21(27(43)44)42(15-18)25-24-23(19-5-3-4-6-22(19)49-24)38-28(39-25)32(35,36)29(45)40(2)9-10-47-30(41)46/h3-6,11,13,16,18,21H,7-10,12,14-15H2,1-2H3,(H,43,44)/t16-,18-,21-,31+/m0/s1
• InChIKey: UFWLHAKWKLDNBR-IDDVCLSOSA-N
• XLogP: 4.74
• TPSA: 151.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.07
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,9S,11S,34S)-4-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[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-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[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 171724373) is (1R,9S,11S,34S)-4-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[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-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[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-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[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(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)C(F)(F)C(=O)N(C)CCOC2=O.

What is the InChIKey of (1R,9S,11S,34S)-4-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[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 UFWLHAKWKLDNBR-IDDVCLSOSA-N. The full InChI is InChI=1S/C32H30ClF3N6O7/c1-16-14-41-8-7-31(16,34)20-11-17(33)13-37-26(20)48-18-12-21(27(43)44)42(15-18)25-24-23(19-5-3-4-6-22(19)49-24)38-28(39-25)32(35,36)29(45)40(2)9-10-47-30(41)46/h3-6,11,13,16,18,21H,7-10,12,14-15H2,1-2H3,(H,43,44)/t16-,18-,21-,31+/m0/s1.

What are the key properties of (1R,9S,11S,34S)-4-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[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-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[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 703.07 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,11S,34S)-4-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15,30-trioxa-6,12,23,27,32,37-hexazaheptacyclo[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 171724373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).