[(E,3R,4R,5R,9S,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate

C62H82N4O13Si — CID 11136946

About [(E,3R,4R,5R,9S,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate

[(E,3R,4R,5R,9S,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate (PubChem CID 11136946) has the molecular formula C62H82N4O13Si and a molecular weight of 1119.44 g/mol. Its IUPAC name is [(E,3R,4R,5R,9S,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate.

Molecular Properties

• Compound Name: [(E,3R,4R,5R,9S,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate
• PubChem CID: 11136946
• Molecular Formula: C62H82N4O13Si
• Molecular Weight: 1119.44 g/mol
• Exact Mass: 1118.56
• IUPAC Name: [(E,3R,4R,5R,9S,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate
• SMILES: CO[C@@H]1C/C=C/c2nc(co2)-c2nc(co2)-c2nc(co2)[C@@H](C)CC(=O)CCC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)O[C@H](C[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O)[C@H]1C
• InChI: InChI=1S/C62H82N4O13Si/c1-40(29-30-53(70)43(4)59(77-45(6)68)41(2)31-32-66(10)39-67)55(73-12)35-56-44(5)54(72-11)27-20-28-57-63-51(37-74-57)60-65-52(38-76-60)61-64-50(36-75-61)42(3)33-46(69)21-19-22-47(34-58(71)78-56)79-80(62(7,8)9,48-23-15-13-16-24-48)49-25-17-14-18-26-49/h13-18,20,23-26,28,31-32,36-44,47,54-56,59H,19,21-22,27,29-30,33-35H2,1-12H3/b28-20+,32-31+/t40-,41+,42-,43-,44-,47+,54+,55+,56+,59+/m0/s1
• InChIKey: HMOXFVOKWJKRCD-GXEDCMGOSA-N
• XLogP: 10.73
• TPSA: 212.83 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.44
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R,5R,9S,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate?

The IUPAC name of [(E,3R,4R,5R,9S,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate (CID 11136946) is [(E,3R,4R,5R,9S,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate.

What is the SMILES notation for [(E,3R,4R,5R,9S,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate?

The canonical SMILES for [(E,3R,4R,5R,9S,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate is CO[C@@H]1C/C=C/c2nc(co2)-c2nc(co2)-c2nc(co2)[C@@H](C)CC(=O)CCC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)O[C@H](C[C@@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)/C=C/N(C)C=O)[C@H]1C.

What is the InChIKey of [(E,3R,4R,5R,9S,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate?

The InChIKey is HMOXFVOKWJKRCD-GXEDCMGOSA-N. The full InChI is InChI=1S/C62H82N4O13Si/c1-40(29-30-53(70)43(4)59(77-45(6)68)41(2)31-32-66(10)39-67)55(73-12)35-56-44(5)54(72-11)27-20-28-57-63-51(37-74-57)60-65-52(38-76-60)61-64-50(36-75-61)42(3)33-46(69)21-19-22-47(34-58(71)78-56)79-80(62(7,8)9,48-23-15-13-16-24-48)49-25-17-14-18-26-49/h13-18,20,23-26,28,31-32,36-44,47,54-56,59H,19,21-22,27,29-30,33-35H2,1-12H3/b28-20+,32-31+/t40-,41+,42-,43-,44-,47+,54+,55+,56+,59+/m0/s1.

What are the key properties of [(E,3R,4R,5R,9S,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate?

[(E,3R,4R,5R,9S,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate has a molecular weight of 1119.44 g/mol, XLogP of 10.73, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3R,4R,5R,9S,10R)-11-[(10S,16R,20R,21S,22R,24E)-16-[tert-butyl(diphenyl)silyl]oxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[formyl(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate is sourced from PubChem (CID 11136946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).