[(15R)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2,4-dimethylpyridine-3-carboxylate

C43H44F3N7O5 — CID 177326037

About [(15R)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2,4-dimethylpyridine-3-carboxylate

[(15R)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2,4-dimethylpyridine-3-carboxylate (PubChem CID 177326037) has the molecular formula C43H44F3N7O5 and a molecular weight of 795.86 g/mol. Its IUPAC name is [(15R)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(15R)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2,4-dimethylpyridine-3-carboxylate
• PubChem CID: 177326037
• Molecular Formula: C43H44F3N7O5
• Molecular Weight: 795.86 g/mol
• Exact Mass: 795.34
• IUPAC Name: [(15R)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2,4-dimethylpyridine-3-carboxylate
• SMILES: Cc1ccnc(C)c1C(=O)Oc1cc2c3c(c(F)ccc3c1)CCCOC(=O)N[C@]1(C)CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13
• InChI: InChI=1S/C43H44F3N7O5/c1-24-10-13-47-25(2)33(24)39(54)58-28-17-26-8-9-32(45)29-7-4-16-56-41(55)51-42(3)11-5-14-52(22-42)38-31-20-48-36(30(18-28)34(26)29)35(46)37(31)49-40(50-38)57-23-43-12-6-15-53(43)21-27(44)19-43/h8-10,13,17-18,20,27H,4-7,11-12,14-16,19,21-23H2,1-3H3,(H,51,55)/t27-,42-,43+/m1/s1
• InChIKey: VOJIGDCWYUPKKB-IZRFJTSGSA-N
• XLogP: 7.34
• TPSA: 131.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.86
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(15R)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2,4-dimethylpyridine-3-carboxylate?

The IUPAC name of [(15R)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2,4-dimethylpyridine-3-carboxylate (CID 177326037) is [(15R)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2,4-dimethylpyridine-3-carboxylate.

What is the SMILES notation for [(15R)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2,4-dimethylpyridine-3-carboxylate?

The canonical SMILES for [(15R)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2,4-dimethylpyridine-3-carboxylate is Cc1ccnc(C)c1C(=O)Oc1cc2c3c(c(F)ccc3c1)CCCOC(=O)N[C@]1(C)CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13.

What is the InChIKey of [(15R)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2,4-dimethylpyridine-3-carboxylate?

The InChIKey is VOJIGDCWYUPKKB-IZRFJTSGSA-N. The full InChI is InChI=1S/C43H44F3N7O5/c1-24-10-13-47-25(2)33(24)39(54)58-28-17-26-8-9-32(45)29-7-4-16-56-41(55)51-42(3)11-5-14-52(22-42)38-31-20-48-36(30(18-28)34(26)29)35(46)37(31)49-40(50-38)57-23-43-12-6-15-53(43)21-27(44)19-43/h8-10,13,17-18,20,27H,4-7,11-12,14-16,19,21-23H2,1-3H3,(H,51,55)/t27-,42-,43+/m1/s1.

What are the key properties of [(15R)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2,4-dimethylpyridine-3-carboxylate?

[(15R)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2,4-dimethylpyridine-3-carboxylate has a molecular weight of 795.86 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(15R)-23,32-difluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 177326037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).