(3S,6R,7S,8S,12E,15S,16E)-1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-17-(2-methyl-1,3-thiazol-4-yl)-12-(trityloxymethyl)heptadeca-12,16-dien-5-one

C69H113NO6SSi4 — CID 11170788

About (3S,6R,7S,8S,12E,15S,16E)-1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-17-(2-methyl-1,3-thiazol-4-yl)-12-(trityloxymethyl)heptadeca-12,16-dien-5-one

(3S,6R,7S,8S,12E,15S,16E)-1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-17-(2-methyl-1,3-thiazol-4-yl)-12-(trityloxymethyl)heptadeca-12,16-dien-5-one (PubChem CID 11170788) has the molecular formula C69H113NO6SSi4 and a molecular weight of 1197.07 g/mol. Its IUPAC name is (3S,6R,7S,8S,12E,15S,16E)-1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-17-(2-methyl-1,3-thiazol-4-yl)-12-(trityloxymethyl)heptadeca-12,16-dien-5-one.

Molecular Properties

• Compound Name: (3S,6R,7S,8S,12E,15S,16E)-1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-17-(2-methyl-1,3-thiazol-4-yl)-12-(trityloxymethyl)heptadeca-12,16-dien-5-one
• PubChem CID: 11170788
• Molecular Formula: C69H113NO6SSi4
• Molecular Weight: 1197.07 g/mol
• Exact Mass: 1195.74
• IUPAC Name: (3S,6R,7S,8S,12E,15S,16E)-1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-17-(2-methyl-1,3-thiazol-4-yl)-12-(trityloxymethyl)heptadeca-12,16-dien-5-one
• SMILES: Cc1nc(/C=C/[C@H](C/C=C(\CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[Si](C)(C)C(C)(C)C)cs1
• InChI: InChI=1S/C69H113NO6SSi4/c1-52(62(76-81(24,25)67(13,14)15)53(2)63(71)68(16,17)61(75-80(22,23)66(10,11)12)48-49-73-78(18,19)64(4,5)6)36-35-37-55(44-46-60(74-79(20,21)65(7,8)9)47-45-59-51-77-54(3)70-59)50-72-69(56-38-29-26-30-39-56,57-40-31-27-32-41-57)58-42-33-28-34-43-58/h26-34,38-45,47,51-53,60-62H,35-37,46,48-50H2,1-25H3/b47-45+,55-44+/t52-,53+,60-,61-,62-/m0/s1
• InChIKey: ZGBRQXFORTUFLM-BRIVZZOUSA-N
• XLogP: 20.41
• TPSA: 76.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.07
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S,12E,15S,16E)-1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-17-(2-methyl-1,3-thiazol-4-yl)-12-(trityloxymethyl)heptadeca-12,16-dien-5-one?

The IUPAC name of (3S,6R,7S,8S,12E,15S,16E)-1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-17-(2-methyl-1,3-thiazol-4-yl)-12-(trityloxymethyl)heptadeca-12,16-dien-5-one (CID 11170788) is (3S,6R,7S,8S,12E,15S,16E)-1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-17-(2-methyl-1,3-thiazol-4-yl)-12-(trityloxymethyl)heptadeca-12,16-dien-5-one.

What is the SMILES notation for (3S,6R,7S,8S,12E,15S,16E)-1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-17-(2-methyl-1,3-thiazol-4-yl)-12-(trityloxymethyl)heptadeca-12,16-dien-5-one?

The canonical SMILES for (3S,6R,7S,8S,12E,15S,16E)-1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-17-(2-methyl-1,3-thiazol-4-yl)-12-(trityloxymethyl)heptadeca-12,16-dien-5-one is Cc1nc(/C=C/[C@H](C/C=C(\CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[Si](C)(C)C(C)(C)C)cs1.

What is the InChIKey of (3S,6R,7S,8S,12E,15S,16E)-1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-17-(2-methyl-1,3-thiazol-4-yl)-12-(trityloxymethyl)heptadeca-12,16-dien-5-one?

The InChIKey is ZGBRQXFORTUFLM-BRIVZZOUSA-N. The full InChI is InChI=1S/C69H113NO6SSi4/c1-52(62(76-81(24,25)67(13,14)15)53(2)63(71)68(16,17)61(75-80(22,23)66(10,11)12)48-49-73-78(18,19)64(4,5)6)36-35-37-55(44-46-60(74-79(20,21)65(7,8)9)47-45-59-51-77-54(3)70-59)50-72-69(56-38-29-26-30-39-56,57-40-31-27-32-41-57)58-42-33-28-34-43-58/h26-34,38-45,47,51-53,60-62H,35-37,46,48-50H2,1-25H3/b47-45+,55-44+/t52-,53+,60-,61-,62-/m0/s1.

What are the key properties of (3S,6R,7S,8S,12E,15S,16E)-1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-17-(2-methyl-1,3-thiazol-4-yl)-12-(trityloxymethyl)heptadeca-12,16-dien-5-one?

(3S,6R,7S,8S,12E,15S,16E)-1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-17-(2-methyl-1,3-thiazol-4-yl)-12-(trityloxymethyl)heptadeca-12,16-dien-5-one has a molecular weight of 1197.07 g/mol, XLogP of 20.41, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,7S,8S,12E,15S,16E)-1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-17-(2-methyl-1,3-thiazol-4-yl)-12-(trityloxymethyl)heptadeca-12,16-dien-5-one is sourced from PubChem (CID 11170788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).