[(13R,15R)-13,23,32-trifluoro-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] 4,6-dimethylpyrimidine-5-carboxylate

C42H42F4N8O5 — CID 177326550

About [(13R,15R)-13,23,32-trifluoro-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] 4,6-dimethylpyrimidine-5-carboxylate

[(13R,15R)-13,23,32-trifluoro-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] 4,6-dimethylpyrimidine-5-carboxylate (PubChem CID 177326550) has the molecular formula C42H42F4N8O5 and a molecular weight of 814.84 g/mol. Its IUPAC name is [(13R,15R)-13,23,32-trifluoro-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] 4,6-dimethylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: [(13R,15R)-13,23,32-trifluoro-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] 4,6-dimethylpyrimidine-5-carboxylate
• PubChem CID: 177326550
• Molecular Formula: C42H42F4N8O5
• Molecular Weight: 814.84 g/mol
• Exact Mass: 814.32
• IUPAC Name: [(13R,15R)-13,23,32-trifluoro-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] 4,6-dimethylpyrimidine-5-carboxylate
• SMILES: Cc1ncnc(C)c1C(=O)Oc1cc2c3c(c(F)ccc3c1)CCCOC(=O)N[C@]1(C)C[C@@H](F)CN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13
• InChI: InChI=1S/C42H42F4N8O5/c1-22-32(23(2)49-21-48-22)38(55)59-27-12-24-7-8-31(45)28-6-4-11-57-40(56)52-41(3)14-25(43)17-53(19-41)37-30-16-47-35(29(13-27)33(24)28)34(46)36(30)50-39(51-37)58-20-42-9-5-10-54(42)18-26(44)15-42/h7-8,12-13,16,21,25-26H,4-6,9-11,14-15,17-20H2,1-3H3,(H,52,56)/t25-,26-,41-,42+/m1/s1
• InChIKey: XVIIVXVMVBZSGR-MAGFJLMKSA-N
• XLogP: 6.68
• TPSA: 144.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.84
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(13R,15R)-13,23,32-trifluoro-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] 4,6-dimethylpyrimidine-5-carboxylate?

The IUPAC name of [(13R,15R)-13,23,32-trifluoro-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] 4,6-dimethylpyrimidine-5-carboxylate (CID 177326550) is [(13R,15R)-13,23,32-trifluoro-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] 4,6-dimethylpyrimidine-5-carboxylate.

What is the SMILES notation for [(13R,15R)-13,23,32-trifluoro-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] 4,6-dimethylpyrimidine-5-carboxylate?

The canonical SMILES for [(13R,15R)-13,23,32-trifluoro-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] 4,6-dimethylpyrimidine-5-carboxylate is Cc1ncnc(C)c1C(=O)Oc1cc2c3c(c(F)ccc3c1)CCCOC(=O)N[C@]1(C)C[C@@H](F)CN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c-2ncc13.

What is the InChIKey of [(13R,15R)-13,23,32-trifluoro-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] 4,6-dimethylpyrimidine-5-carboxylate?

The InChIKey is XVIIVXVMVBZSGR-MAGFJLMKSA-N. The full InChI is InChI=1S/C42H42F4N8O5/c1-22-32(23(2)49-21-48-22)38(55)59-27-12-24-7-8-31(45)28-6-4-11-57-40(56)52-41(3)14-25(43)17-53(19-41)37-30-16-47-35(29(13-27)33(24)28)34(46)36(30)50-39(51-37)58-20-42-9-5-10-54(42)18-26(44)15-42/h7-8,12-13,16,21,25-26H,4-6,9-11,14-15,17-20H2,1-3H3,(H,52,56)/t25-,26-,41-,42+/m1/s1.

What are the key properties of [(13R,15R)-13,23,32-trifluoro-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] 4,6-dimethylpyrimidine-5-carboxylate?

[(13R,15R)-13,23,32-trifluoro-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] 4,6-dimethylpyrimidine-5-carboxylate has a molecular weight of 814.84 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(13R,15R)-13,23,32-trifluoro-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] 4,6-dimethylpyrimidine-5-carboxylate is sourced from PubChem (CID 177326550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).