(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-27-carbaldehyde

C34H44F2N4O6 — CID 140631285

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-27-carbaldehyde

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-27-carbaldehyde (PubChem CID 140631285) has the molecular formula C34H44F2N4O6 and a molecular weight of 642.74 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-27-carbaldehyde.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-27-carbaldehyde
• PubChem CID: 140631285
• Molecular Formula: C34H44F2N4O6
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.32
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-27-carbaldehyde
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)C[C@H]3CCCC3(CC3)C(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O
• InChI: InChI=1S/C34H44F2N4O6/c1-7-21-24(18-41)40-17-25(21)45-28-26(37-22-11-10-20(44-6)15-23(22)38-28)34(35,36)33(13-14-33)12-8-9-19-16-32(19,5)46-30(43)39-27(29(40)42)31(2,3)4/h10-11,15,18-19,21,24-25,27H,7-9,12-14,16-17H2,1-6H3,(H,39,43)/t19-,21+,24-,25+,27-,32-/m1/s1
• InChIKey: BNFOPCSMNKUKJZ-WSIAOUFKSA-N
• XLogP: 5.80
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	5.80
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,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-27-carbaldehyde?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-27-carbaldehyde (CID 140631285) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-27-carbaldehyde.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-27-carbaldehyde?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-27-carbaldehyde is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)C[C@H]3CCCC3(CC3)C(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C=O.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-27-carbaldehyde?

The InChIKey is BNFOPCSMNKUKJZ-WSIAOUFKSA-N. The full InChI is InChI=1S/C34H44F2N4O6/c1-7-21-24(18-41)40-17-25(21)45-28-26(37-22-11-10-20(44-6)15-23(22)38-28)34(35,36)33(13-14-33)12-8-9-19-16-32(19,5)46-30(43)39-27(29(40)42)31(2,3)4/h10-11,15,18-19,21,24-25,27H,7-9,12-14,16-17H2,1-6H3,(H,39,43)/t19-,21+,24-,25+,27-,32-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-27-carbaldehyde?

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-27-carbaldehyde has a molecular weight of 642.74 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-20-methyl-22,25-dioxospiro[2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-14,1'-cyclopropane]-27-carbaldehyde is sourced from PubChem (CID 140631285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).