(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxospiro[2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-29-carbaldehyde

C36H48F2N4O6 — CID 140631328

About (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxospiro[2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-29-carbaldehyde

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxospiro[2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-29-carbaldehyde (PubChem CID 140631328) has the molecular formula C36H48F2N4O6 and a molecular weight of 670.80 g/mol. Its IUPAC name is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxospiro[2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-29-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxospiro[2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-29-carbaldehyde
• PubChem CID: 140631328
• Molecular Formula: C36H48F2N4O6
• Molecular Weight: 670.80 g/mol
• Exact Mass: 670.35
• IUPAC Name: (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxospiro[2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-29-carbaldehyde
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)CCC[C@H]3CCCC3(CC3)C(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C36H48F2N4O6/c1-7-23-26(20-43)42-19-27(23)47-30-28(39-24-13-12-22(46-6)18-25(24)40-30)36(37,38)35(16-17-35)15-9-11-21-10-8-14-34(21,5)48-32(45)41-29(31(42)44)33(2,3)4/h12-13,18,20-21,23,26-27,29H,7-11,14-17,19H2,1-6H3,(H,41,45)/t21-,23-,26+,27-,29+,34+/m0/s1
• InChIKey: ZRLVRKVTWFGPJL-GNJLUIQPSA-N
• XLogP: 6.58
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.80
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
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)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxospiro[2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-29-carbaldehyde?

The IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxospiro[2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-29-carbaldehyde (CID 140631328) is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxospiro[2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-29-carbaldehyde.

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxospiro[2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-29-carbaldehyde?

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxospiro[2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-29-carbaldehyde is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)CCC[C@H]3CCCC3(CC3)C(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxospiro[2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-29-carbaldehyde?

The InChIKey is ZRLVRKVTWFGPJL-GNJLUIQPSA-N. The full InChI is InChI=1S/C36H48F2N4O6/c1-7-23-26(20-43)42-19-27(23)47-30-28(39-24-13-12-22(46-6)18-25(24)40-30)36(37,38)35(16-17-35)15-9-11-21-10-8-14-34(21,5)48-32(45)41-29(31(42)44)33(2,3)4/h12-13,18,20-21,23,26-27,29H,7-11,14-17,19H2,1-6H3,(H,41,45)/t21-,23-,26+,27-,29+,34+/m0/s1.

What are the key properties of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxospiro[2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-29-carbaldehyde?

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxospiro[2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-29-carbaldehyde has a molecular weight of 670.80 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,13-difluoro-7-methoxy-22-methyl-24,27-dioxospiro[2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-29-carbaldehyde is sourced from PubChem (CID 140631328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).