(1R,18R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,15-hexaene-22,25-dione

C33H41F2N3O6 — CID 153108146

About (1R,18R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,15-hexaene-22,25-dione

(1R,18R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,15-hexaene-22,25-dione (PubChem CID 153108146) has the molecular formula C33H41F2N3O6 and a molecular weight of 613.70 g/mol. Its IUPAC name is (1R,18R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,15-hexaene-22,25-dione.

Molecular Properties

• Compound Name: (1R,18R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,15-hexaene-22,25-dione
• PubChem CID: 153108146
• Molecular Formula: C33H41F2N3O6
• Molecular Weight: 613.70 g/mol
• Exact Mass: 613.30
• IUPAC Name: (1R,18R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,15-hexaene-22,25-dione
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)OC3C[C@H]3CC=CCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O
• InChI: InChI=1S/C33H41F2N3O6/c1-7-21-26-17-38(28(21)18(2)39)31(41)22(32(3,4)5)16-27(40)43-25-14-19(25)10-8-9-13-33(34,35)29-30(44-26)37-24-15-20(42-6)11-12-23(24)36-29/h8-9,11-12,15,19,21-22,25-26,28H,7,10,13-14,16-17H2,1-6H3/t19-,21-,22-,25?,26+,28-/m1/s1
• InChIKey: VSJWPEQOBLFSPT-OMBCLLLYSA-N
• XLogP: 5.64
• TPSA: 107.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,15-hexaene-22,25-dione?

The IUPAC name of (1R,18R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,15-hexaene-22,25-dione (CID 153108146) is (1R,18R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,15-hexaene-22,25-dione.

What is the SMILES notation for (1R,18R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,15-hexaene-22,25-dione?

The canonical SMILES for (1R,18R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,15-hexaene-22,25-dione is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)OC3C[C@H]3CC=CCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(C)=O.

What is the InChIKey of (1R,18R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,15-hexaene-22,25-dione?

The InChIKey is VSJWPEQOBLFSPT-OMBCLLLYSA-N. The full InChI is InChI=1S/C33H41F2N3O6/c1-7-21-26-17-38(28(21)18(2)39)31(41)22(32(3,4)5)16-27(40)43-25-14-19(25)10-8-9-13-33(34,35)29-30(44-26)37-24-15-20(42-6)11-12-23(24)36-29/h8-9,11-12,15,19,21-22,25-26,28H,7,10,13-14,16-17H2,1-6H3/t19-,21-,22-,25?,26+,28-/m1/s1.

What are the key properties of (1R,18R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,15-hexaene-22,25-dione?

(1R,18R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,15-hexaene-22,25-dione has a molecular weight of 613.70 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,24S,27S,28S)-27-acetyl-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11,15-hexaene-22,25-dione is sourced from PubChem (CID 153108146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).