methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate

C52H99NO9Si3 — CID 102370326

About methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate

methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate (PubChem CID 102370326) has the molecular formula C52H99NO9Si3 and a molecular weight of 966.62 g/mol. Its IUPAC name is methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate.

Molecular Properties

• Compound Name: methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate
• PubChem CID: 102370326
• Molecular Formula: C52H99NO9Si3
• Molecular Weight: 966.62 g/mol
• Exact Mass: 965.66
• IUPAC Name: methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate
• SMILES: C=C/C=C\[C@H](C)[C@H](OC(N)=O)[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=C\[C@H](O)CC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OC
• InChI: InChI=1S/C52H99NO9Si3/c1-26-27-28-35(3)45(59-49(53)57)40(8)46(61-64(22,23)51(13,14)15)38(6)32-34(2)31-37(5)44(60-63(20,21)50(10,11)12)36(4)29-30-42(54)33-43(55)39(7)47(41(9)48(56)58-19)62-65(24,25)52(16,17)18/h26-31,35-42,44-47,54H,1,32-33H2,2-25H3,(H2,53,57)/b28-27-,30-29-,34-31-/t35-,36-,37-,38-,39-,40+,41+,42-,44-,45-,46+,47-/m0/s1
• InChIKey: SJCGRLLIWDBRLF-XRJQZSFJSA-N
• XLogP: 13.20
• TPSA: 143.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.62
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate?

The IUPAC name of methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate (CID 102370326) is methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate.

What is the SMILES notation for methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate?

The canonical SMILES for methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate is C=C/C=C\[C@H](C)[C@H](OC(N)=O)[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=C\[C@H](O)CC(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)OC.

What is the InChIKey of methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate?

The InChIKey is SJCGRLLIWDBRLF-XRJQZSFJSA-N. The full InChI is InChI=1S/C52H99NO9Si3/c1-26-27-28-35(3)45(59-49(53)57)40(8)46(61-64(22,23)51(13,14)15)38(6)32-34(2)31-37(5)44(60-63(20,21)50(10,11)12)36(4)29-30-42(54)33-43(55)39(7)47(41(9)48(56)58-19)62-65(24,25)52(16,17)18/h26-31,35-42,44-47,54H,1,32-33H2,2-25H3,(H2,53,57)/b28-27-,30-29-,34-31-/t35-,36-,37-,38-,39-,40+,41+,42-,44-,45-,46+,47-/m0/s1.

What are the key properties of methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate?

methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate has a molecular weight of 966.62 g/mol, XLogP of 13.20, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,4R,7R,8Z,10S,11S,12S,13Z,16S,17R,18R,19S,20S,21Z)-3,11,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-carbamoyloxy-7-hydroxy-2,4,10,12,14,16,18,20-octamethyl-5-oxotetracosa-8,13,21,23-tetraenoate is sourced from PubChem (CID 102370326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).