(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione

C32H42F2N4O5 — CID 129154247

About (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione

(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione (PubChem CID 129154247) has the molecular formula C32H42F2N4O5 and a molecular weight of 600.71 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione
• PubChem CID: 129154247
• Molecular Formula: C32H42F2N4O5
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.31
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3nc4ccccc4nc3O2)[C@@H]1C(C)=O
• InChI: InChI=1S/C32H42F2N4O5/c1-7-20-23-17-38(24(20)18(2)39)28(40)26(30(3,4)5)37-29(41)43-31(6)16-19(31)12-10-11-15-32(33,34)25-27(42-23)36-22-14-9-8-13-21(22)35-25/h8-9,13-14,19-20,23-24,26H,7,10-12,15-17H2,1-6H3,(H,37,41)/t19-,20-,23+,24-,26-,31-/m1/s1
• InChIKey: WIDSGWBGRCLMFI-ZEYJFXRGSA-N
• XLogP: 5.79
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione (CID 129154247) is (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3nc4ccccc4nc3O2)[C@@H]1C(C)=O.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione?

The InChIKey is WIDSGWBGRCLMFI-ZEYJFXRGSA-N. The full InChI is InChI=1S/C32H42F2N4O5/c1-7-20-23-17-38(24(20)18(2)39)28(40)26(30(3,4)5)37-29(41)43-31(6)16-19(31)12-10-11-15-32(33,34)25-27(42-23)36-22-14-9-8-13-21(22)35-25/h8-9,13-14,19-20,23-24,26H,7,10-12,15-17H2,1-6H3,(H,37,41)/t19-,20-,23+,24-,26-,31-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione?

(1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione has a molecular weight of 600.71 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-20-methyl-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-22,25-dione is sourced from PubChem (CID 129154247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).