(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione

C35H47F2N3O6 — CID 129153850

About (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione

(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione (PubChem CID 129153850) has the molecular formula C35H47F2N3O6 and a molecular weight of 643.77 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione
• PubChem CID: 129153850
• Molecular Formula: C35H47F2N3O6
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.34
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione
• SMILES: COc1ccc2nc3c(cc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)CCC[C@H]2CCCCC3(F)F)[C@H](C(C)=O)[C@@H]1C
• InChI: InChI=1S/C35H47F2N3O6/c1-20-27-19-40(28(20)21(2)41)31(42)30(33(3,4)5)39-32(43)46-34(6)15-10-12-23(34)11-8-9-16-35(36,37)29-26(45-27)18-22-17-24(44-7)13-14-25(22)38-29/h13-14,17-18,20,23,27-28,30H,8-12,15-16,19H2,1-7H3,(H,39,43)/t20-,23-,27+,28+,30-,34-/m1/s1
• InChIKey: LKUVNKZBRZYNPN-QWZPBYCESA-N
• XLogP: 6.79
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione (CID 129153850) is (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione.

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione is COc1ccc2nc3c(cc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)CCC[C@H]2CCCCC3(F)F)[C@H](C(C)=O)[C@@H]1C.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione?

The InChIKey is LKUVNKZBRZYNPN-QWZPBYCESA-N. The full InChI is InChI=1S/C35H47F2N3O6/c1-20-27-19-40(28(20)21(2)41)31(42)30(33(3,4)5)39-32(43)46-34(6)15-10-12-23(34)11-8-9-16-35(36,37)29-26(45-27)18-22-17-24(44-7)13-14-25(22)38-29/h13-14,17-18,20,23,27-28,30H,8-12,15-16,19H2,1-7H3,(H,39,43)/t20-,23-,27+,28+,30-,34-/m1/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione?

(1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione has a molecular weight of 643.77 g/mol, XLogP of 6.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-29-acetyl-26-tert-butyl-13,13-difluoro-7-methoxy-22,30-dimethyl-2,23-dioxa-11,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3(12),4,6,8,10-pentaene-24,27-dione is sourced from PubChem (CID 129153850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).