methyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate

C46H83NO6SSi3 — CID 90948569

IUPACmethyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate
SMILESCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C#CCC(C)=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)=Cc1csc(C)n1
InChIInChI=1S/C46H83NO6SSi3/c1-32(27-28-38(51-55(18,19)43(6,7)8)34(3)29-37-31-54-36(5)47-37)25-24-26-33(2)41(53-57(22,23)45(12,13)14)35(4)42(49)46(15,16)39(30-40(48)50-17)52-56(20,21)44(9,10)11/h27,29,31,33,35,38-39,41H,25,28,30H2,1-23H3/t33-,35+,38-,39-,41-/m0/s1
InChIKeyXIEQJVALZAVESK-FZQOIACBSA-N
MW862.50 g/mol
LogP13.19
Rot. Bonds18

About methyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate

methyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate (PubChem CID 90948569) has the molecular formula C46H83NO6SSi3 and a molecular weight of 862.50 g/mol. Its IUPAC name is methyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate.

Molecular Properties

Compound Namemethyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate
PubChem CID90948569
Molecular FormulaC46H83NO6SSi3
Molecular Weight862.50 g/mol
Exact Mass861.52
IUPAC Namemethyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate
SMILESCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C#CCC(C)=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)=Cc1csc(C)n1
InChIInChI=1S/C46H83NO6SSi3/c1-32(27-28-38(51-55(18,19)43(6,7)8)34(3)29-37-31-54-36(5)47-37)25-24-26-33(2)41(53-57(22,23)45(12,13)14)35(4)42(49)46(15,16)39(30-40(48)50-17)52-56(20,21)44(9,10)11/h27,29,31,33,35,38-39,41H,25,28,30H2,1-23H3/t33-,35+,38-,39-,41-/m0/s1
InChIKeyXIEQJVALZAVESK-FZQOIACBSA-N
XLogP13.19
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.50
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate?
The IUPAC name of methyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate (CID 90948569) is methyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate.
What is the SMILES notation for methyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate?
The canonical SMILES for methyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate is COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C#CCC(C)=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)=Cc1csc(C)n1.
What is the InChIKey of methyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate?
The InChIKey is XIEQJVALZAVESK-FZQOIACBSA-N. The full InChI is InChI=1S/C46H83NO6SSi3/c1-32(27-28-38(51-55(18,19)43(6,7)8)34(3)29-37-31-54-36(5)47-37)25-24-26-33(2)41(53-57(22,23)45(12,13)14)35(4)42(49)46(15,16)39(30-40(48)50-17)52-56(20,21)44(9,10)11/h27,29,31,33,35,38-39,41H,25,28,30H2,1-23H3/t33-,35+,38-,39-,41-/m0/s1.
What are the key properties of methyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate?
methyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate has a molecular weight of 862.50 g/mol, XLogP of 13.19, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate is sourced from PubChem (CID 90948569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).