[(15R)-32-fluoro-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

C43H45F2N7O5 — CID 177327227

About [(15R)-32-fluoro-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)-32-fluoro-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 177327227) has the molecular formula C43H45F2N7O5 and a molecular weight of 777.87 g/mol. Its IUPAC name is [(15R)-32-fluoro-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)-32-fluoro-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: 177327227
• Molecular Formula: C43H45F2N7O5
• Molecular Weight: 777.87 g/mol
• Exact Mass: 777.35
• IUPAC Name: [(15R)-32-fluoro-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(cccc3c1)CCCOC(=O)N[C@]1(C)CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13
• InChI: InChI=1S/C43H45F2N7O5/c1-25-11-14-46-26(2)33(25)39(53)57-30-18-28-9-4-8-27-10-5-17-55-41(54)50-42(3)12-6-15-51(23-42)38-32-21-47-36(31(19-30)34(27)28)35(45)37(32)48-40(49-38)56-24-43-13-7-16-52(43)22-29(44)20-43/h4,8-9,11,14,18-19,21,29H,5-7,10,12-13,15-17,20,22-24H2,1-3H3,(H,50,54)/t29-,42-,43+/m1/s1
• InChIKey: JWJATOPFMYJWHO-IKPROZLDSA-N
• XLogP: 7.20
• TPSA: 131.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.87
LogP ≤ 5	7.20
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)-32-fluoro-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)-32-fluoro-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 177327227) is [(15R)-32-fluoro-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)-32-fluoro-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)-32-fluoro-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(cccc3c1)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)-32-fluoro-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 JWJATOPFMYJWHO-IKPROZLDSA-N. The full InChI is InChI=1S/C43H45F2N7O5/c1-25-11-14-46-26(2)33(25)39(53)57-30-18-28-9-4-8-27-10-5-17-55-41(54)50-42(3)12-6-15-51(23-42)38-32-21-47-36(31(19-30)34(27)28)35(45)37(32)48-40(49-38)56-24-43-13-7-16-52(43)22-29(44)20-43/h4,8-9,11,14,18-19,21,29H,5-7,10,12-13,15-17,20,22-24H2,1-3H3,(H,50,54)/t29-,42-,43+/m1/s1.

What are the key properties of [(15R)-32-fluoro-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)-32-fluoro-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 777.87 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(15R)-32-fluoro-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 177327227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).