[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-(methoxymethoxy)-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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

C80H76F14N6O17 — CID 161265031

About [(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-(methoxymethoxy)-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-(methoxymethoxy)-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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 161265031) has the molecular formula C80H76F14N6O17 and a molecular weight of 1659.48 g/mol. Its IUPAC name is [(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-(methoxymethoxy)-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-(methoxymethoxy)-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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: 161265031
• Molecular Formula: C80H76F14N6O17
• Molecular Weight: 1659.48 g/mol
• Exact Mass: 1658.50
• IUPAC Name: [(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-(methoxymethoxy)-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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: COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c5c(c4[C@H](COC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c5c(c4[C@H](COC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C41H40F7N3O9.C39H36F7N3O8/c1-20-13-23-14-25-27(16-49)51-26(32(50(25)3)30(23)36(33(20)55-5)57-18-54-4)15-24-31(28(51)17-56-29(52)12-11-22-9-7-6-8-10-22)37-35(58-19-59-37)21(2)34(24)60-38(53)39(42,43)40(44,45)41(46,47)48;1-18-12-21-13-23-25(15-47)49-24(30(48(23)3)28(21)31(51)32(18)53-4)14-22-29(26(49)16-54-27(50)11-10-20-8-6-5-7-9-20)35-34(55-17-56-35)19(2)33(22)57-36(52)37(40,41)38(42,43)39(44,45)46/h6-10,13,25-28,32H,11-12,14-15,17-19H2,1-5H3;5-9,12,23-26,30,51H,10-11,13-14,16-17H2,1-4H3/t25-,26?,27-,28-,32-;23-,24?,25-,26-,30-/m00/s1
• InChIKey: VDBILRVCKRNZBR-WPQOURTJSA-N
• XLogP: 13.14
• TPSA: 259.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1659.48
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-(methoxymethoxy)-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-(methoxymethoxy)-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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 161265031) is [(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-(methoxymethoxy)-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-(methoxymethoxy)-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-(methoxymethoxy)-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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 COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c5c(c4[C@H](COC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c5c(c4[C@H](COC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-(methoxymethoxy)-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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 VDBILRVCKRNZBR-WPQOURTJSA-N. The full InChI is InChI=1S/C41H40F7N3O9.C39H36F7N3O8/c1-20-13-23-14-25-27(16-49)51-26(32(50(25)3)30(23)36(33(20)55-5)57-18-54-4)15-24-31(28(51)17-56-29(52)12-11-22-9-7-6-8-10-22)37-35(58-19-59-37)21(2)34(24)60-38(53)39(42,43)40(44,45)41(46,47)48;1-18-12-21-13-23-25(15-47)49-24(30(48(23)3)28(21)31(51)32(18)53-4)14-22-29(26(49)16-54-27(50)11-10-20-8-6-5-7-9-20)35-34(55-17-56-35)19(2)33(22)57-36(52)37(40,41)38(42,43)39(44,45)46/h6-10,13,25-28,32H,11-12,14-15,17-19H2,1-5H3;5-9,12,23-26,30,51H,10-11,13-14,16-17H2,1-4H3/t25-,26?,27-,28-,32-;23-,24?,25-,26-,30-/m00/s1.

What are the key properties of [(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-(methoxymethoxy)-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-(methoxymethoxy)-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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 1659.48 g/mol, XLogP of 13.14, 21 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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-22-(methoxymethoxy)-6,20,24-trimethyl-13-(3-phenylpropanoyloxymethyl)-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 161265031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).