[(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-13-yl]methyl (E)-3-phenylprop-2-enoate

C37H37N3O8 — CID 88897693

About [(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-13-yl]methyl (E)-3-phenylprop-2-enoate

[(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-13-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 88897693) has the molecular formula C37H37N3O8 and a molecular weight of 651.72 g/mol. Its IUPAC name is [(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-13-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-13-yl]methyl (E)-3-phenylprop-2-enoate
• PubChem CID: 88897693
• Molecular Formula: C37H37N3O8
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.26
• IUPAC Name: [(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-13-yl]methyl (E)-3-phenylprop-2-enoate
• SMILES: COc1c(C)cc2c(c1O)[C@H]1C3Cc4c(OC(C)=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/C37H37N3O8/c1-19-13-23-14-25-27(16-38)40-26(32(39(25)4)30(23)33(43)34(19)44-5)15-24-31(37-36(46-18-47-37)20(2)35(24)48-21(3)41)28(40)17-45-29(42)12-11-22-9-7-6-8-10-22/h6-13,25-28,32,43H,14-15,17-18H2,1-5H3/b12-11+/t25-,26?,27-,28-,32+/m0/s1
• InChIKey: XGNXGFQARHBNNC-JPQRDLMISA-N
• XLogP: 4.70
• TPSA: 130.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	4.70
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-13-yl]methyl (E)-3-phenylprop-2-enoate?

The IUPAC name of [(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-13-yl]methyl (E)-3-phenylprop-2-enoate (CID 88897693) is [(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-13-yl]methyl (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-13-yl]methyl (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-13-yl]methyl (E)-3-phenylprop-2-enoate is COc1c(C)cc2c(c1O)[C@H]1C3Cc4c(OC(C)=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 [(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-13-yl]methyl (E)-3-phenylprop-2-enoate?

The InChIKey is XGNXGFQARHBNNC-JPQRDLMISA-N. The full InChI is InChI=1S/C37H37N3O8/c1-19-13-23-14-25-27(16-38)40-26(32(39(25)4)30(23)33(43)34(19)44-5)15-24-31(37-36(46-18-47-37)20(2)35(24)48-21(3)41)28(40)17-45-29(42)12-11-22-9-7-6-8-10-22/h6-13,25-28,32,43H,14-15,17-18H2,1-5H3/b12-11+/t25-,26?,27-,28-,32+/m0/s1.

What are the key properties of [(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-13-yl]methyl (E)-3-phenylprop-2-enoate?

[(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-13-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 651.72 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-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-13-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 88897693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).