[(13R)-22-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-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-5-yl] acetate

C38H36N4O9 — CID 59874630

About [(13R)-22-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-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-5-yl] acetate

[(13R)-22-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-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-5-yl] acetate (PubChem CID 59874630) has the molecular formula C38H36N4O9 and a molecular weight of 692.73 g/mol. Its IUPAC name is [(13R)-22-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-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-5-yl] acetate.

Molecular Properties

• Compound Name: [(13R)-22-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-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-5-yl] acetate
• PubChem CID: 59874630
• Molecular Formula: C38H36N4O9
• Molecular Weight: 692.73 g/mol
• Exact Mass: 692.25
• IUPAC Name: [(13R)-22-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-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-5-yl] acetate
• SMILES: COc1c(C)cc2c(c1OC(C)=O)C1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CN4C(=O)c6ccccc6C4=O)N3C(C#N)C(C2)N1C)OCO5
• InChI: InChI=1S/C38H36N4O9/c1-17-11-21-12-25-27(14-39)42-26(31(40(25)5)29(21)36(32(17)47-6)51-20(4)44)13-24-30(35-34(48-16-49-35)18(2)33(24)50-19(3)43)28(42)15-41-37(45)22-9-7-8-10-23(22)38(41)46/h7-11,25-28,31H,12-13,15-16H2,1-6H3/t25?,26?,27?,28-,31?/m0/s1
• InChIKey: RRYILBMVPJAOAT-BFBPZRSYSA-N
• XLogP: 3.96
• TPSA: 147.94 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.73
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(13R)-22-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-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-5-yl] acetate?

The IUPAC name of [(13R)-22-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-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-5-yl] acetate (CID 59874630) is [(13R)-22-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-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-5-yl] acetate.

What is the SMILES notation for [(13R)-22-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-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-5-yl] acetate?

The canonical SMILES for [(13R)-22-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-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-5-yl] acetate is COc1c(C)cc2c(c1OC(C)=O)C1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CN4C(=O)c6ccccc6C4=O)N3C(C#N)C(C2)N1C)OCO5.

What is the InChIKey of [(13R)-22-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-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-5-yl] acetate?

The InChIKey is RRYILBMVPJAOAT-BFBPZRSYSA-N. The full InChI is InChI=1S/C38H36N4O9/c1-17-11-21-12-25-27(14-39)42-26(31(40(25)5)29(21)36(32(17)47-6)51-20(4)44)13-24-30(35-34(48-16-49-35)18(2)33(24)50-19(3)43)28(42)15-41-37(45)22-9-7-8-10-23(22)38(41)46/h7-11,25-28,31H,12-13,15-16H2,1-6H3/t25?,26?,27?,28-,31?/m0/s1.

What are the key properties of [(13R)-22-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-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-5-yl] acetate?

[(13R)-22-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-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-5-yl] acetate has a molecular weight of 692.73 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(13R)-22-acetyloxy-15-cyano-13-[(1,3-dioxoisoindol-2-yl)methyl]-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-5-yl] acetate is sourced from PubChem (CID 59874630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).