(1R,9S,11S,34S)-4-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15-dioxa-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

C33H32ClF3N6O6 — CID 171560543

About (1R,9S,11S,34S)-4-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15-dioxa-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-dioxa-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 171560543) has the molecular formula C33H32ClF3N6O6 and a molecular weight of 701.10 g/mol. Its IUPAC name is (1R,9S,11S,34S)-4-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15-dioxa-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-dioxa-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: 171560543
• Molecular Formula: C33H32ClF3N6O6
• Molecular Weight: 701.10 g/mol
• Exact Mass: 700.20
• IUPAC Name: (1R,9S,11S,34S)-4-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15-dioxa-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)CCCC2=O
• InChI: InChI=1S/C33H32ClF3N6O6/c1-17-15-42-11-9-32(17,35)21-12-18(34)14-38-28(21)48-19-13-22(29(45)46)43(16-19)27-26-25(20-6-3-4-7-23(20)49-26)39-30(40-27)33(36,37)31(47)41(2)10-5-8-24(42)44/h3-4,6-7,12,14,17,19,22H,5,8-11,13,15-16H2,1-2H3,(H,45,46)/t17-,19-,22-,32+/m0/s1
• InChIKey: GYYFKEOWHPJDGR-WUDIWMQBSA-N
• XLogP: 4.91
• TPSA: 142.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.10
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-dioxa-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-dioxa-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 171560543) is (1R,9S,11S,34S)-4-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15-dioxa-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-dioxa-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-dioxa-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)CCCC2=O.

What is the InChIKey of (1R,9S,11S,34S)-4-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15-dioxa-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 GYYFKEOWHPJDGR-WUDIWMQBSA-N. The full InChI is InChI=1S/C33H32ClF3N6O6/c1-17-15-42-11-9-32(17,35)21-12-18(34)14-38-28(21)48-19-13-22(29(45)46)43(16-19)27-26-25(20-6-3-4-7-23(20)49-26)39-30(40-27)33(36,37)31(47)41(2)10-5-8-24(42)44/h3-4,6-7,12,14,17,19,22H,5,8-11,13,15-16H2,1-2H3,(H,45,46)/t17-,19-,22-,32+/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-dioxa-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-dioxa-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 701.10 g/mol, XLogP of 4.91, 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-chloro-1,25,25-trifluoro-27,34-dimethyl-26,31-dioxo-8,15-dioxa-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 171560543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).