[(1R,2S,13R,15R,16S)-13-[[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetyl]amino]methyl]-15-cyano-21-methoxy-22-(methoxymethoxy)-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;[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]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

C80H94N8O17Si — CID 158606380

About [(1R,2S,13R,15R,16S)-13-[[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetyl]amino]methyl]-15-cyano-21-methoxy-22-(methoxymethoxy)-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;[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]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

[(1R,2S,13R,15R,16S)-13-[[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetyl]amino]methyl]-15-cyano-21-methoxy-22-(methoxymethoxy)-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;[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]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 158606380) has the molecular formula C80H94N8O17Si and a molecular weight of 1467.76 g/mol. Its IUPAC name is [(1R,2S,13R,15R,16S)-13-[[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetyl]amino]methyl]-15-cyano-21-methoxy-22-(methoxymethoxy)-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;[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]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: [(1R,2S,13R,15R,16S)-13-[[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetyl]amino]methyl]-15-cyano-21-methoxy-22-(methoxymethoxy)-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;[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]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: 158606380
• Molecular Formula: C80H94N8O17Si
• Molecular Weight: 1467.76 g/mol
• Exact Mass: 1466.65
• IUPAC Name: [(1R,2S,13R,15R,16S)-13-[[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetyl]amino]methyl]-15-cyano-21-methoxy-22-(methoxymethoxy)-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;[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]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: COCOc1c(OC)c(C)cc2c1[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)Cc4ccc(O[Si](C)(C)C(C)(C)C)cc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)Cc4ccc(O)cc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C44H56N4O9Si.C36H38N4O8/c1-24-16-28-18-31-33(20-45)48-32(38(47(31)7)36(28)42(39(24)52-9)53-22-51-8)19-30-37(43-41(54-23-55-43)25(2)40(30)56-26(3)49)34(48)21-46-35(50)17-27-12-14-29(15-13-27)57-58(10,11)44(4,5)6;1-17-10-21-12-24-26(14-37)40-25(31(39(24)4)29(21)32(44)33(17)45-5)13-23-30(36-35(46-16-47-36)18(2)34(23)48-19(3)41)27(40)15-38-28(43)11-20-6-8-22(42)9-7-20/h12-16,31-34,38H,17-19,21-23H2,1-11H3,(H,46,50);6-10,24-27,31,42,44H,11-13,15-16H2,1-5H3,(H,38,43)/t31-,32-,33-,34-,38-;24-,25-,26-,27-,31-/m00/s1
• InChIKey: HWGYLWOSFSXKNS-ISXNNKTOSA-N
• XLogP: 9.97
• TPSA: 294.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.76
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,13R,15R,16S)-13-[[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetyl]amino]methyl]-15-cyano-21-methoxy-22-(methoxymethoxy)-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;[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]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 [(1R,2S,13R,15R,16S)-13-[[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetyl]amino]methyl]-15-cyano-21-methoxy-22-(methoxymethoxy)-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;[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]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 158606380) is [(1R,2S,13R,15R,16S)-13-[[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetyl]amino]methyl]-15-cyano-21-methoxy-22-(methoxymethoxy)-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;[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]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 [(1R,2S,13R,15R,16S)-13-[[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetyl]amino]methyl]-15-cyano-21-methoxy-22-(methoxymethoxy)-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;[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]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 [(1R,2S,13R,15R,16S)-13-[[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetyl]amino]methyl]-15-cyano-21-methoxy-22-(methoxymethoxy)-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;[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]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 COCOc1c(OC)c(C)cc2c1[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)Cc4ccc(O[Si](C)(C)C(C)(C)C)cc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)Cc4ccc(O)cc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,2S,13R,15R,16S)-13-[[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetyl]amino]methyl]-15-cyano-21-methoxy-22-(methoxymethoxy)-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;[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]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 HWGYLWOSFSXKNS-ISXNNKTOSA-N. The full InChI is InChI=1S/C44H56N4O9Si.C36H38N4O8/c1-24-16-28-18-31-33(20-45)48-32(38(47(31)7)36(28)42(39(24)52-9)53-22-51-8)19-30-37(43-41(54-23-55-43)25(2)40(30)56-26(3)49)34(48)21-46-35(50)17-27-12-14-29(15-13-27)57-58(10,11)44(4,5)6;1-17-10-21-12-24-26(14-37)40-25(31(39(24)4)29(21)32(44)33(17)45-5)13-23-30(36-35(46-16-47-36)18(2)34(23)48-19(3)41)27(40)15-38-28(43)11-20-6-8-22(42)9-7-20/h12-16,31-34,38H,17-19,21-23H2,1-11H3,(H,46,50);6-10,24-27,31,42,44H,11-13,15-16H2,1-5H3,(H,38,43)/t31-,32-,33-,34-,38-;24-,25-,26-,27-,31-/m00/s1.

What are the key properties of [(1R,2S,13R,15R,16S)-13-[[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetyl]amino]methyl]-15-cyano-21-methoxy-22-(methoxymethoxy)-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;[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]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?

[(1R,2S,13R,15R,16S)-13-[[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetyl]amino]methyl]-15-cyano-21-methoxy-22-(methoxymethoxy)-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;[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]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 1467.76 g/mol, XLogP of 9.97, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,13R,15R,16S)-13-[[[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]acetyl]amino]methyl]-15-cyano-21-methoxy-22-(methoxymethoxy)-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;[(1R,2S,13R,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]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 158606380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).