(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde

C33H43F2N3O7 — CID 161233601

About (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde

(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (PubChem CID 161233601) has the molecular formula C33H43F2N3O7 and a molecular weight of 631.72 g/mol. Its IUPAC name is (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
• PubChem CID: 161233601
• Molecular Formula: C33H43F2N3O7
• Molecular Weight: 631.72 g/mol
• Exact Mass: 631.31
• IUPAC Name: (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3CCC[C@H]3CCOCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C33H43F2N3O7/c1-6-21-25(17-39)38-16-27(21)45-30-29(36-23-11-10-20(42-5)14-24(23)37-30)33(34,35)18-43-13-12-19-8-7-9-26(19)44-28(40)15-22(31(38)41)32(2,3)4/h10-11,14,17,19,21-22,25-27H,6-9,12-13,15-16,18H2,1-5H3/t19-,21-,22+,25+,26+,27-/m0/s1
• InChIKey: PDQHCCDQXJPFSI-GEOXYXTHSA-N
• XLogP: 5.10
• TPSA: 117.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.72
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The IUPAC name of (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (CID 161233601) is (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde.

What is the SMILES notation for (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The canonical SMILES for (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3CCC[C@H]3CCOCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

The InChIKey is PDQHCCDQXJPFSI-GEOXYXTHSA-N. The full InChI is InChI=1S/C33H43F2N3O7/c1-6-21-25(17-39)38-16-27(21)45-30-29(36-23-11-10-20(42-5)14-24(23)37-30)33(34,35)18-43-13-12-19-8-7-9-26(19)44-28(40)15-22(31(38)41)32(2,3)4/h10-11,14,17,19,21-22,25-27H,6-9,12-13,15-16,18H2,1-5H3/t19-,21-,22+,25+,26+,27-/m0/s1.

What are the key properties of (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde?

(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde has a molecular weight of 631.72 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-24,27-dioxo-2,15,23-trioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde is sourced from PubChem (CID 161233601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).