[(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate

C57H108N2O10Si3 — CID 87924189

About [(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate

[(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate (PubChem CID 87924189) has the molecular formula C57H108N2O10Si3 and a molecular weight of 1065.75 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate
• PubChem CID: 87924189
• Molecular Formula: C57H108N2O10Si3
• Molecular Weight: 1065.75 g/mol
• Exact Mass: 1064.73
• IUPAC Name: [(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate
• SMILES: CON(C)C(=O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(O)CC(O)/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OC(N)=O)[C@@H](C)COCc1ccccc1
• InChI: InChI=1S/C57H108N2O10Si3/c1-38(34-41(4)51(68-71(22,23)56(12,13)14)44(7)50(66-54(58)63)42(5)36-65-37-46-29-27-26-28-30-46)33-40(3)49(67-70(20,21)55(9,10)11)39(2)31-32-47(60)35-48(61)43(6)52(45(8)53(62)59(18)64-19)69-72(24,25)57(15,16)17/h26-33,39-45,47-52,60-61H,34-37H2,1-25H3,(H2,58,63)/b32-31+,38-33-/t39-,40-,41-,42-,43?,44+,45?,47?,48?,49-,50-,51+,52?/m0/s1
• InChIKey: UXYAHZACDINFCQ-LLJSIHFJSA-N
• XLogP: 13.32
• TPSA: 159.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.75
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate?

The IUPAC name of [(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate (CID 87924189) is [(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate.

What is the SMILES notation for [(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate?

The canonical SMILES for [(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate is CON(C)C(=O)C(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(O)CC(O)/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OC(N)=O)[C@@H](C)COCc1ccccc1.

What is the InChIKey of [(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate?

The InChIKey is UXYAHZACDINFCQ-LLJSIHFJSA-N. The full InChI is InChI=1S/C57H108N2O10Si3/c1-38(34-41(4)51(68-71(22,23)56(12,13)14)44(7)50(66-54(58)63)42(5)36-65-37-46-29-27-26-28-30-46)33-40(3)49(67-70(20,21)55(9,10)11)39(2)31-32-47(60)35-48(61)43(6)52(45(8)53(62)59(18)64-19)69-72(24,25)57(15,16)17/h26-33,39-45,47-52,60-61H,34-37H2,1-25H3,(H2,58,63)/b32-31+,38-33-/t39-,40-,41-,42-,43?,44+,45?,47?,48?,49-,50-,51+,52?/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate?

[(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate has a molecular weight of 1065.75 g/mol, XLogP of 13.32, 29 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S,8Z,10S,11S,12S,13E)-5,11,19-tris[[tert-butyl(dimethyl)silyl]oxy]-15,17-dihydroxy-21-[methoxy(methyl)amino]-2,4,6,8,10,12,18,20-octamethyl-21-oxo-1-phenylmethoxyhenicosa-8,13-dien-3-yl] carbamate is sourced from PubChem (CID 87924189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).