(3R,27S,33Z,35R,37R,40S)-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxylic acid

C37H38F2N4O8 — CID 58275618

About (3R,27S,33Z,35R,37R,40S)-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxylic acid

(3R,27S,33Z,35R,37R,40S)-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxylic acid (PubChem CID 58275618) has the molecular formula C37H38F2N4O8 and a molecular weight of 704.73 g/mol. Its IUPAC name is (3R,27S,33Z,35R,37R,40S)-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxylic acid.

Molecular Properties

• Compound Name: (3R,27S,33Z,35R,37R,40S)-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxylic acid
• PubChem CID: 58275618
• Molecular Formula: C37H38F2N4O8
• Molecular Weight: 704.73 g/mol
• Exact Mass: 704.27
• IUPAC Name: (3R,27S,33Z,35R,37R,40S)-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxylic acid
• SMILES: O=C1N[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)O)CC(=O)[C@@H]3C[C@H](CN3C2=O)Oc2nc3ccccc3nc2-c2cccc(c2)OCC(F)(F)CO1
• InChI: InChI=1S/C37H38F2N4O8/c38-37(39)20-49-24-11-8-9-22(15-24)31-32(41-27-13-7-6-12-26(27)40-31)51-25-16-29-30(44)18-36(34(46)47)17-23(36)10-4-2-1-3-5-14-28(33(45)43(29)19-25)42-35(48)50-21-37/h4,6-13,15,23,25,28-29H,1-3,5,14,16-21H2,(H,42,48)(H,46,47)/b10-4-/t23-,25+,28-,29-,36+/m0/s1
• InChIKey: FPPSRMDTVRSPNK-BEPMVXLGSA-N
• XLogP: 5.34
• TPSA: 157.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.73
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,27S,33Z,35R,37R,40S)-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxylic acid?

The IUPAC name of (3R,27S,33Z,35R,37R,40S)-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxylic acid (CID 58275618) is (3R,27S,33Z,35R,37R,40S)-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxylic acid.

What is the SMILES notation for (3R,27S,33Z,35R,37R,40S)-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxylic acid?

The canonical SMILES for (3R,27S,33Z,35R,37R,40S)-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxylic acid is O=C1N[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)O)CC(=O)[C@@H]3C[C@H](CN3C2=O)Oc2nc3ccccc3nc2-c2cccc(c2)OCC(F)(F)CO1.

What is the InChIKey of (3R,27S,33Z,35R,37R,40S)-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxylic acid?

The InChIKey is FPPSRMDTVRSPNK-BEPMVXLGSA-N. The full InChI is InChI=1S/C37H38F2N4O8/c38-37(39)20-49-24-11-8-9-22(15-24)31-32(41-27-13-7-6-12-26(27)40-31)51-25-16-29-30(44)18-36(34(46)47)17-23(36)10-4-2-1-3-5-14-28(33(45)43(29)19-25)42-35(48)50-21-37/h4,6-13,15,23,25,28-29H,1-3,5,14,16-21H2,(H,42,48)(H,46,47)/b10-4-/t23-,25+,28-,29-,36+/m0/s1.

What are the key properties of (3R,27S,33Z,35R,37R,40S)-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxylic acid?

(3R,27S,33Z,35R,37R,40S)-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxylic acid has a molecular weight of 704.73 g/mol, XLogP of 5.34, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,27S,33Z,35R,37R,40S)-22,22-difluoro-25,39,41-trioxo-4,20,24-trioxa-1,6,13,26-tetrazaheptacyclo[25.13.1.13,40.115,19.05,14.07,12.035,37]tritetraconta-5,7,9,11,13,15(43),16,18,33-nonaene-37-carboxylic acid is sourced from PubChem (CID 58275618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).