[(13R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-oxo-1H-isoindol-2-yl)methyl]-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

C36H36N4O7 — CID 59874629

About [(13R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-oxo-1H-isoindol-2-yl)methyl]-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)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-oxo-1H-isoindol-2-yl)methyl]-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 59874629) has the molecular formula C36H36N4O7 and a molecular weight of 636.71 g/mol. Its IUPAC name is [(13R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-oxo-1H-isoindol-2-yl)methyl]-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)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-oxo-1H-isoindol-2-yl)methyl]-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: 59874629
• Molecular Formula: C36H36N4O7
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.26
• IUPAC Name: [(13R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-oxo-1H-isoindol-2-yl)methyl]-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(c1O)C1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CN4Cc6ccccc6C4=O)N3C(C#N)C(C2)N1C)OCO5
• InChI: InChI=1S/C36H36N4O7/c1-17-10-21-11-24-26(13-37)40-25(30(38(24)4)28(21)31(42)32(17)44-5)12-23-29(35-34(45-16-46-35)18(2)33(23)47-19(3)41)27(40)15-39-14-20-8-6-7-9-22(20)36(39)43/h6-10,24-27,30,42H,11-12,14-16H2,1-5H3/t24?,25?,26?,27-,30?/m0/s1
• InChIKey: HADIYPIRWQZSIB-IKXBYZJKSA-N
• XLogP: 4.10
• TPSA: 124.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(13R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-oxo-1H-isoindol-2-yl)methyl]-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)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-oxo-1H-isoindol-2-yl)methyl]-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 59874629) is [(13R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-oxo-1H-isoindol-2-yl)methyl]-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)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-oxo-1H-isoindol-2-yl)methyl]-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)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-oxo-1H-isoindol-2-yl)methyl]-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(c1O)C1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CN4Cc6ccccc6C4=O)N3C(C#N)C(C2)N1C)OCO5.

What is the InChIKey of [(13R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-oxo-1H-isoindol-2-yl)methyl]-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 HADIYPIRWQZSIB-IKXBYZJKSA-N. The full InChI is InChI=1S/C36H36N4O7/c1-17-10-21-11-24-26(13-37)40-25(30(38(24)4)28(21)31(42)32(17)44-5)12-23-29(35-34(45-16-46-35)18(2)33(23)47-19(3)41)27(40)15-39-14-20-8-6-7-9-22(20)36(39)43/h6-10,24-27,30,42H,11-12,14-16H2,1-5H3/t24?,25?,26?,27-,30?/m0/s1.

What are the key properties of [(13R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-oxo-1H-isoindol-2-yl)methyl]-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)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-oxo-1H-isoindol-2-yl)methyl]-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 636.71 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(13R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-oxo-1H-isoindol-2-yl)methyl]-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 59874629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).