[(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

C40H39F7N4O6 — CID 91209407

About [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

[(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91209407) has the molecular formula C40H39F7N4O6 and a molecular weight of 804.76 g/mol. Its IUPAC name is [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

• Compound Name: [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
• PubChem CID: 91209407
• Molecular Formula: C40H39F7N4O6
• Molecular Weight: 804.76 g/mol
• Exact Mass: 804.28
• IUPAC Name: [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
• SMILES: COc1c(C)cc2c(c1C)[C@@H]1C3Cc4c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C40H39F7N4O6/c1-19-13-23-14-25-27(16-48)51-26(32(50(25)4)30(23)20(2)33(19)54-5)15-24-31(28(51)17-49-29(52)12-11-22-9-7-6-8-10-22)36-35(55-18-56-36)21(3)34(24)57-37(53)38(41,42)39(43,44)40(45,46)47/h6-10,13,25-28,32H,11-12,14-15,17-18H2,1-5H3,(H,49,52)/t25-,26?,27-,28-,32-/m0/s1
• InChIKey: GVROECCUBLFVST-BCLLYBTLSA-N
• XLogP: 6.61
• TPSA: 113.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.76
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?

The IUPAC name of [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91209407) is [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] 2,2,3,3,4,4,4-heptafluorobutanoate.

What is the SMILES notation for [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?

The canonical SMILES for [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] 2,2,3,3,4,4,4-heptafluorobutanoate is COc1c(C)cc2c(c1C)[C@@H]1C3Cc4c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?

The InChIKey is GVROECCUBLFVST-BCLLYBTLSA-N. The full InChI is InChI=1S/C40H39F7N4O6/c1-19-13-23-14-25-27(16-48)51-26(32(50(25)4)30(23)20(2)33(19)54-5)15-24-31(28(51)17-49-29(52)12-11-22-9-7-6-8-10-22)36-35(55-18-56-36)21(3)34(24)57-37(53)38(41,42)39(43,44)40(45,46)47/h6-10,13,25-28,32H,11-12,14-15,17-18H2,1-5H3,(H,49,52)/t25-,26?,27-,28-,32-/m0/s1.

What are the key properties of [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?

[(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 804.76 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16S)-15-cyano-21-methoxy-6,20,22,24-tetramethyl-13-[(3-phenylpropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91209407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).