(1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde

C33H43F2N3O5 — CID 157367508

About (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde (PubChem CID 157367508) has the molecular formula C33H43F2N3O5 and a molecular weight of 599.72 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde
• PubChem CID: 157367508
• Molecular Formula: C33H43F2N3O5
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.32
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde
• SMILES: C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]3(C)CCC[C@H]3CCCCC(F)(F)c3nc4ccccc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C33H43F2N3O5/c1-20-25(19-39)38-18-26(20)42-29-28(36-23-13-6-7-14-24(23)37-29)33(34,35)16-9-8-11-21-12-10-15-32(21,5)43-27(40)17-22(30(38)41)31(2,3)4/h6-7,13-14,19-22,25-26H,8-12,15-18H2,1-5H3/t20-,21+,22+,25+,26-,32+/m0/s1
• InChIKey: TZYLIRCMOHHSOQ-ROZYXGCCSA-N
• XLogP: 6.24
• TPSA: 98.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde (CID 157367508) is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde.

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde is C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]3(C)CCC[C@H]3CCCCC(F)(F)c3nc4ccccc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde?

The InChIKey is TZYLIRCMOHHSOQ-ROZYXGCCSA-N. The full InChI is InChI=1S/C33H43F2N3O5/c1-20-25(19-39)38-18-26(20)42-29-28(36-23-13-6-7-14-24(23)37-29)33(34,35)16-9-8-11-21-12-10-15-32(21,5)43-27(40)17-22(30(38)41)31(2,3)4/h6-7,13-14,19-22,25-26H,8-12,15-18H2,1-5H3/t20-,21+,22+,25+,26-,32+/m0/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde?

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde has a molecular weight of 599.72 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-13,13-difluoro-22,30-dimethyl-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11-pentaene-29-carbaldehyde is sourced from PubChem (CID 157367508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).