[(2S,13R,15R,16R)-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

C44H56N4O9Si — CID 91018541

About [(2S,13R,15R,16R)-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

[(2S,13R,15R,16R)-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 (PubChem CID 91018541) has the molecular formula C44H56N4O9Si and a molecular weight of 813.04 g/mol. Its IUPAC name is [(2S,13R,15R,16R)-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.

Molecular Properties

• Compound Name: [(2S,13R,15R,16R)-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
• PubChem CID: 91018541
• Molecular Formula: C44H56N4O9Si
• Molecular Weight: 813.04 g/mol
• Exact Mass: 812.38
• IUPAC Name: [(2S,13R,15R,16R)-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
• SMILES: COCOc1c(OC)c(C)cc2c1C1[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
• InChI: InChI=1S/C44H56N4O9Si/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/h12-16,31-34,38H,17-19,21-23H2,1-11H3,(H,46,50)/t31-,32+,33+,34+,38?/m1/s1
• InChIKey: MCLFUCMTGKSZGL-LSBYOVPOSA-N
• XLogP: 6.46
• TPSA: 141.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.04
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2S,13R,15R,16R)-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?

The IUPAC name of [(2S,13R,15R,16R)-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 (CID 91018541) is [(2S,13R,15R,16R)-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.

What is the SMILES notation for [(2S,13R,15R,16R)-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?

The canonical SMILES for [(2S,13R,15R,16R)-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 is COCOc1c(OC)c(C)cc2c1C1[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.

What is the InChIKey of [(2S,13R,15R,16R)-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?

The InChIKey is MCLFUCMTGKSZGL-LSBYOVPOSA-N. The full InChI is InChI=1S/C44H56N4O9Si/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/h12-16,31-34,38H,17-19,21-23H2,1-11H3,(H,46,50)/t31-,32+,33+,34+,38?/m1/s1.

What are the key properties of [(2S,13R,15R,16R)-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?

[(2S,13R,15R,16R)-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 has a molecular weight of 813.04 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,13R,15R,16R)-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 is sourced from PubChem (CID 91018541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).