(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione

C32H39F5N4O6 — CID 129058253

About (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione

(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione (PubChem CID 129058253) has the molecular formula C32H39F5N4O6 and a molecular weight of 670.68 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione
• PubChem CID: 129058253
• Molecular Formula: C32H39F5N4O6
• Molecular Weight: 670.68 g/mol
• Exact Mass: 670.28
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione
• SMILES: CC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]1(C)C[C@H]1CCCCC(F)(F)c1nc3ccc(OC(F)(F)F)cc3nc1O2
• InChI: InChI=1S/C32H39F5N4O6/c1-16-22-15-41(23(16)17(2)42)27(43)25(29(3,4)5)40-28(44)47-30(6)14-18(30)9-7-8-12-31(33,34)24-26(45-22)39-21-13-19(46-32(35,36)37)10-11-20(21)38-24/h10-11,13,16,18,22-23,25H,7-9,12,14-15H2,1-6H3,(H,40,44)/t16-,18-,22+,23+,25-,30-/m1/s1
• InChIKey: DEGWAAYQWSYCPI-OTMVLPDXSA-N
• XLogP: 6.30
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.68
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione (CID 129058253) is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione is CC(=O)[C@@H]1[C@H](C)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]1(C)C[C@H]1CCCCC(F)(F)c1nc3ccc(OC(F)(F)F)cc3nc1O2.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione?

The InChIKey is DEGWAAYQWSYCPI-OTMVLPDXSA-N. The full InChI is InChI=1S/C32H39F5N4O6/c1-16-22-15-41(23(16)17(2)42)27(43)25(29(3,4)5)40-28(44)47-30(6)14-18(30)9-7-8-12-31(33,34)24-26(45-22)39-21-13-19(46-32(35,36)37)10-11-20(21)38-24/h10-11,13,16,18,22-23,25H,7-9,12,14-15H2,1-6H3,(H,40,44)/t16-,18-,22+,23+,25-,30-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione?

(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione has a molecular weight of 670.68 g/mol, XLogP of 6.30, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-13,13-difluoro-20,28-dimethyl-7-(trifluoromethoxy)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione is sourced from PubChem (CID 129058253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).