[4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate

C36H38N4O8 — CID 59456580

About [4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate

[4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate (PubChem CID 59456580) has the molecular formula C36H38N4O8 and a molecular weight of 654.72 g/mol. Its IUPAC name is [4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate
• PubChem CID: 59456580
• Molecular Formula: C36H38N4O8
• Molecular Weight: 654.72 g/mol
• Exact Mass: 654.27
• IUPAC Name: [4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)Cc4ccc(OC(C)=O)cc4)N3[C@@H](C#N)C(C2)N1C)OCO5
• InChI: InChI=1S/C36H38N4O8/c1-17-10-21-12-24-26(14-37)40-25(31(39(24)4)29(21)33(44)34(17)45-5)13-23-30(36-35(46-16-47-36)18(2)32(23)43)27(40)15-38-28(42)11-20-6-8-22(9-7-20)48-19(3)41/h6-10,24-27,31,43-44H,11-13,15-16H2,1-5H3,(H,38,42)/t24?,25-,26-,27-,31-/m0/s1
• InChIKey: GIKVWLWJCLMVKF-GXGQAUDMSA-N
• XLogP: 3.51
• TPSA: 153.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.72
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 [4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate?

The IUPAC name of [4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate (CID 59456580) is [4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate.

What is the SMILES notation for [4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate?

The canonical SMILES for [4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate is COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)Cc4ccc(OC(C)=O)cc4)N3[C@@H](C#N)C(C2)N1C)OCO5.

What is the InChIKey of [4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate?

The InChIKey is GIKVWLWJCLMVKF-GXGQAUDMSA-N. The full InChI is InChI=1S/C36H38N4O8/c1-17-10-21-12-24-26(14-37)40-25(31(39(24)4)29(21)33(44)34(17)45-5)13-23-30(36-35(46-16-47-36)18(2)32(23)43)27(40)15-38-28(42)11-20-6-8-22(9-7-20)48-19(3)41/h6-10,24-27,31,43-44H,11-13,15-16H2,1-5H3,(H,38,42)/t24?,25-,26-,27-,31-/m0/s1.

What are the key properties of [4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate?

[4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate has a molecular weight of 654.72 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate is sourced from PubChem (CID 59456580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).