[(1R,13R,15R,16R)-5-acetyloxy-15-cyano-13-[(3-cyclohexylpropanoylamino)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-22-yl] 3-cyclohexylpropanoate

C46H60N4O8 — CID 59769337

About [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-13-[(3-cyclohexylpropanoylamino)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-22-yl] 3-cyclohexylpropanoate

[(1R,13R,15R,16R)-5-acetyloxy-15-cyano-13-[(3-cyclohexylpropanoylamino)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-22-yl] 3-cyclohexylpropanoate (PubChem CID 59769337) has the molecular formula C46H60N4O8 and a molecular weight of 797.01 g/mol. Its IUPAC name is [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-13-[(3-cyclohexylpropanoylamino)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-22-yl] 3-cyclohexylpropanoate.

Molecular Properties

• Compound Name: [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-13-[(3-cyclohexylpropanoylamino)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-22-yl] 3-cyclohexylpropanoate
• PubChem CID: 59769337
• Molecular Formula: C46H60N4O8
• Molecular Weight: 797.01 g/mol
• Exact Mass: 796.44
• IUPAC Name: [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-13-[(3-cyclohexylpropanoylamino)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-22-yl] 3-cyclohexylpropanoate
• SMILES: COc1c(C)cc2c(c1OC(=O)CCC1CCCCC1)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)CCC4CCCCC4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5
• InChI: InChI=1S/C46H60N4O8/c1-26-20-31-21-33-35(23-47)50-34(41(49(33)4)39(31)46(42(26)54-5)58-38(53)19-17-30-14-10-7-11-15-30)22-32-40(45-44(55-25-56-45)27(2)43(32)57-28(3)51)36(50)24-48-37(52)18-16-29-12-8-6-9-13-29/h20,29-30,33-36,41H,6-19,21-22,24-25H2,1-5H3,(H,48,52)/t33-,34?,35+,36+,41+/m1/s1
• InChIKey: GQEDKGSREUARIE-IYZSFLCGSA-N
• XLogP: 7.48
• TPSA: 139.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.01
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-13-[(3-cyclohexylpropanoylamino)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-22-yl] 3-cyclohexylpropanoate?

The IUPAC name of [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-13-[(3-cyclohexylpropanoylamino)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-22-yl] 3-cyclohexylpropanoate (CID 59769337) is [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-13-[(3-cyclohexylpropanoylamino)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-22-yl] 3-cyclohexylpropanoate.

What is the SMILES notation for [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-13-[(3-cyclohexylpropanoylamino)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-22-yl] 3-cyclohexylpropanoate?

The canonical SMILES for [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-13-[(3-cyclohexylpropanoylamino)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-22-yl] 3-cyclohexylpropanoate is COc1c(C)cc2c(c1OC(=O)CCC1CCCCC1)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)CCC4CCCCC4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-13-[(3-cyclohexylpropanoylamino)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-22-yl] 3-cyclohexylpropanoate?

The InChIKey is GQEDKGSREUARIE-IYZSFLCGSA-N. The full InChI is InChI=1S/C46H60N4O8/c1-26-20-31-21-33-35(23-47)50-34(41(49(33)4)39(31)46(42(26)54-5)58-38(53)19-17-30-14-10-7-11-15-30)22-32-40(45-44(55-25-56-45)27(2)43(32)57-28(3)51)36(50)24-48-37(52)18-16-29-12-8-6-9-13-29/h20,29-30,33-36,41H,6-19,21-22,24-25H2,1-5H3,(H,48,52)/t33-,34?,35+,36+,41+/m1/s1.

What are the key properties of [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-13-[(3-cyclohexylpropanoylamino)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-22-yl] 3-cyclohexylpropanoate?

[(1R,13R,15R,16R)-5-acetyloxy-15-cyano-13-[(3-cyclohexylpropanoylamino)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-22-yl] 3-cyclohexylpropanoate has a molecular weight of 797.01 g/mol, XLogP of 7.48, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16R)-5-acetyloxy-15-cyano-13-[(3-cyclohexylpropanoylamino)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-22-yl] 3-cyclohexylpropanoate is sourced from PubChem (CID 59769337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).