[(1R,13R,15R,16S)-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-phenylprop-2-enoate

C37H39N3O8 — CID 59769297

About [(1R,13R,15R,16S)-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-phenylprop-2-enoate

[(1R,13R,15R,16S)-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-phenylprop-2-enoate (PubChem CID 59769297) has the molecular formula C37H39N3O8 and a molecular weight of 653.73 g/mol. Its IUPAC name is [(1R,13R,15R,16S)-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-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1R,13R,15R,16S)-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-phenylprop-2-enoate
• PubChem CID: 59769297
• Molecular Formula: C37H39N3O8
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.27
• IUPAC Name: [(1R,13R,15R,16S)-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-phenylprop-2-enoate
• SMILES: COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](COC(=O)/C=C/c4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C37H39N3O8/c1-20-13-23-14-25-27(16-38)40-26(32(39(25)3)30(23)36(34(20)44-5)46-18-43-4)15-24-31(37-35(47-19-48-37)21(2)33(24)42)28(40)17-45-29(41)12-11-22-9-7-6-8-10-22/h6-13,25-28,32,42H,14-15,17-19H2,1-5H3/b12-11+/t25-,26?,27-,28-,32-/m0/s1
• InChIKey: VNDYGUVPANTVDA-QECVIXNGSA-N
• XLogP: 4.76
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	4.76
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,16S)-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-phenylprop-2-enoate?

The IUPAC name of [(1R,13R,15R,16S)-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-phenylprop-2-enoate (CID 59769297) is [(1R,13R,15R,16S)-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-phenylprop-2-enoate.

What is the SMILES notation for [(1R,13R,15R,16S)-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-phenylprop-2-enoate?

The canonical SMILES for [(1R,13R,15R,16S)-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-phenylprop-2-enoate is COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](COC(=O)/C=C/c4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15R,16S)-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-phenylprop-2-enoate?

The InChIKey is VNDYGUVPANTVDA-QECVIXNGSA-N. The full InChI is InChI=1S/C37H39N3O8/c1-20-13-23-14-25-27(16-38)40-26(32(39(25)3)30(23)36(34(20)44-5)46-18-43-4)15-24-31(37-35(47-19-48-37)21(2)33(24)42)28(40)17-45-29(41)12-11-22-9-7-6-8-10-22/h6-13,25-28,32,42H,14-15,17-19H2,1-5H3/b12-11+/t25-,26?,27-,28-,32-/m0/s1.

What are the key properties of [(1R,13R,15R,16S)-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-phenylprop-2-enoate?

[(1R,13R,15R,16S)-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-phenylprop-2-enoate has a molecular weight of 653.73 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16S)-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-phenylprop-2-enoate is sourced from PubChem (CID 59769297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).