[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C38H38F3N3O8 — CID 59769300

About [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 59769300) has the molecular formula C38H38F3N3O8 and a molecular weight of 721.73 g/mol. Its IUPAC name is [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
• PubChem CID: 59769300
• Molecular Formula: C38H38F3N3O8
• Molecular Weight: 721.73 g/mol
• Exact Mass: 721.26
• IUPAC Name: [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
• SMILES: COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](COC(=O)/C=C/c4cccc(C(F)(F)F)c4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5
• InChI: InChI=1S/C38H38F3N3O8/c1-19-11-22-13-25-27(15-42)44-26(32(43(25)3)30(22)36(34(19)48-5)50-17-47-4)14-24-31(37-35(51-18-52-37)20(2)33(24)46)28(44)16-49-29(45)10-9-21-7-6-8-23(12-21)38(39,40)41/h6-12,25-28,32,46H,13-14,16-18H2,1-5H3/b10-9+/t25-,26?,27+,28+,32+/m1/s1
• InChIKey: JYJXZKKYMAIMBB-QVOKFQPWSA-N
• XLogP: 5.78
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	721.73
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

The IUPAC name of [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 59769300) is [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

What is the SMILES notation for [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

The canonical SMILES for [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](COC(=O)/C=C/c4cccc(C(F)(F)F)c4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

The InChIKey is JYJXZKKYMAIMBB-QVOKFQPWSA-N. The full InChI is InChI=1S/C38H38F3N3O8/c1-19-11-22-13-25-27(15-42)44-26(32(43(25)3)30(22)36(34(19)48-5)50-17-47-4)14-24-31(37-35(51-18-52-37)20(2)33(24)46)28(44)16-49-29(45)10-9-21-7-6-8-23(12-21)38(39,40)41/h6-12,25-28,32,46H,13-14,16-18H2,1-5H3/b10-9+/t25-,26?,27+,28+,32+/m1/s1.

What are the key properties of [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 721.73 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 59769300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).