[(1S,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

C39H36F7N3O8 — CID 91518859

About [(1S,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

[(1S,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 (PubChem CID 91518859) has the molecular formula C39H36F7N3O8 and a molecular weight of 807.72 g/mol. Its IUPAC name is [(1S,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.

Molecular Properties

• Compound Name: [(1S,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
• PubChem CID: 91518859
• Molecular Formula: C39H36F7N3O8
• Molecular Weight: 807.72 g/mol
• Exact Mass: 807.24
• IUPAC Name: [(1S,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
• SMILES: 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/C39H36F7N3O8/c1-18-12-21-13-23-25(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/h5-9,12,23-26,30,51H,10-11,13-14,16-17H2,1-4H3/t23-,24?,25-,26-,30+/m0/s1
• InChIKey: QJMCLENOJUCJML-BHZQBLQXSA-N
• XLogP: 6.43
• TPSA: 130.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.72
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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 [(1S,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?

The IUPAC name of [(1S,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 (CID 91518859) is [(1S,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.

What is the SMILES notation for [(1S,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?

The canonical SMILES for [(1S,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 is 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 [(1S,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?

The InChIKey is QJMCLENOJUCJML-BHZQBLQXSA-N. The full InChI is InChI=1S/C39H36F7N3O8/c1-18-12-21-13-23-25(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/h5-9,12,23-26,30,51H,10-11,13-14,16-17H2,1-4H3/t23-,24?,25-,26-,30+/m0/s1.

What are the key properties of [(1S,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?

[(1S,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 has a molecular weight of 807.72 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,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 is sourced from PubChem (CID 91518859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).