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

C37H49F2N3O6 — CID 159555305

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

(1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-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 159555305) has the molecular formula C37H49F2N3O6 and a molecular weight of 669.81 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-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,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-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: 159555305
• Molecular Formula: C37H49F2N3O6
• Molecular Weight: 669.81 g/mol
• Exact Mass: 669.36
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-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](C3(C)CCCCC3)CC(=O)O[C@@H]3CCC[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C37H49F2N3O6/c1-4-25-29(22-43)42-21-31(25)48-34-33(40-27-15-14-24(46-3)19-28(27)41-34)37(38,39)18-9-6-11-23-12-10-13-30(23)47-32(44)20-26(35(42)45)36(2)16-7-5-8-17-36/h14-15,19,22-23,25-26,29-31H,4-13,16-18,20-21H2,1-3H3/t23-,25+,26-,29-,30-,31+/m1/s1
• InChIKey: KXGIJUFZZTUKFK-LJVHZQOKSA-N
• XLogP: 7.18
• TPSA: 107.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.81
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-30-ethyl-13,13-difluoro-7-methoxy-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-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,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carbaldehyde (CID 159555305) is (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-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,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-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,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-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](C3(C)CCCCC3)CC(=O)O[C@@H]3CCC[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-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 KXGIJUFZZTUKFK-LJVHZQOKSA-N. The full InChI is InChI=1S/C37H49F2N3O6/c1-4-25-29(22-43)42-21-31(25)48-34-33(40-27-15-14-24(46-3)19-28(27)41-34)37(38,39)18-9-6-11-23-12-10-13-30(23)47-32(44)20-26(35(42)45)36(2)16-7-5-8-17-36/h14-15,19,22-23,25-26,29-31H,4-13,16-18,20-21H2,1-3H3/t23-,25+,26-,29-,30-,31+/m1/s1.

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

(1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-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 669.81 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-30-ethyl-13,13-difluoro-7-methoxy-26-(1-methylcyclohexyl)-24,27-dioxo-2,23-dioxa-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 159555305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).