tert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate

C40H65Cl3N2O7SSi — CID 91352120

IUPACtert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate
SMILESC=C(C)CCC=C(C)C=CC[C@H](C)[C@@](OC(=O)OCC(Cl)(Cl)Cl)(c1csc(C)n1)[C@@H](C)C(=O)C(C)(C)[C@H](O[Si](CC)(CC)CC)C(N)C(=O)OC(C)(C)C
InChIInChI=1S/C40H65Cl3N2O7SSi/c1-15-54(16-2,17-3)52-34(32(44)35(47)50-37(10,11)12)38(13,14)33(46)29(8)40(31-24-53-30(9)45-31,51-36(48)49-25-39(41,42)43)28(7)23-19-22-27(6)21-18-20-26(4)5/h19,21-22,24,28-29,32,34H,4,15-18,20,23,25,44H2,1-3,5-14H3/t28-,29-,32?,34+,40-/m0/s1
InChIKeyWTMILONYEUBFFH-ILMGSNDGSA-N
MW852.48 g/mol
LogP11.35
Rot. Bonds21

About tert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate

tert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate (PubChem CID 91352120) has the molecular formula C40H65Cl3N2O7SSi and a molecular weight of 852.48 g/mol. Its IUPAC name is tert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate.

Molecular Properties

Compound Nametert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate
PubChem CID91352120
Molecular FormulaC40H65Cl3N2O7SSi
Molecular Weight852.48 g/mol
Exact Mass850.33
IUPAC Nametert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate
SMILESC=C(C)CCC=C(C)C=CC[C@H](C)[C@@](OC(=O)OCC(Cl)(Cl)Cl)(c1csc(C)n1)[C@@H](C)C(=O)C(C)(C)[C@H](O[Si](CC)(CC)CC)C(N)C(=O)OC(C)(C)C
InChIInChI=1S/C40H65Cl3N2O7SSi/c1-15-54(16-2,17-3)52-34(32(44)35(47)50-37(10,11)12)38(13,14)33(46)29(8)40(31-24-53-30(9)45-31,51-36(48)49-25-39(41,42)43)28(7)23-19-22-27(6)21-18-20-26(4)5/h19,21-22,24,28-29,32,34H,4,15-18,20,23,25,44H2,1-3,5-14H3/t28-,29-,32?,34+,40-/m0/s1
InChIKeyWTMILONYEUBFFH-ILMGSNDGSA-N
XLogP11.35
TPSA127.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.48
LogP ≤ 511.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate with MolForge

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Related Compounds

[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate
CID 90309878
(6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid
CID 91052356
tert-butyl (6R,8S,10E,12Z,15S,16E)-15-azido-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoate
CID 59926294
(3S,6R,7S,8S,15S)-4,4,6,8,12,16-hexamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-17-[2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazol-4-yl]-3,15-bis(triethylsilyloxy)heptadeca-10,12,16-trienoic acid
CID 173179199
[(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate
CID 89109852
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane
CID 91571882
[4-[(1E,3S,5Z)-6-iodo-2-methyl-3-triethylsilyloxyhepta-1,5-dienyl]-1,3-thiazol-2-yl]methyl 2,2,2-trichloroethyl carbonate
CID 11181340
[(4S,5S,6R,9S)-11,11-dihydroxy-4,6,8,8-tetramethyl-7-oxo-9-triethylsilyloxyundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate
CID 89109812
[(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
CID 20817531
tert-butyl N-[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 90397131
tert-butyl (2R)-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 81003762
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate?
The IUPAC name of tert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate (CID 91352120) is tert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate.
What is the SMILES notation for tert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate?
The canonical SMILES for tert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate is C=C(C)CCC=C(C)C=CC[C@H](C)[C@@](OC(=O)OCC(Cl)(Cl)Cl)(c1csc(C)n1)[C@@H](C)C(=O)C(C)(C)[C@H](O[Si](CC)(CC)CC)C(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate?
The InChIKey is WTMILONYEUBFFH-ILMGSNDGSA-N. The full InChI is InChI=1S/C40H65Cl3N2O7SSi/c1-15-54(16-2,17-3)52-34(32(44)35(47)50-37(10,11)12)38(13,14)33(46)29(8)40(31-24-53-30(9)45-31,51-36(48)49-25-39(41,42)43)28(7)23-19-22-27(6)21-18-20-26(4)5/h19,21-22,24,28-29,32,34H,4,15-18,20,23,25,44H2,1-3,5-14H3/t28-,29-,32?,34+,40-/m0/s1.
What are the key properties of tert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate?
tert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate has a molecular weight of 852.48 g/mol, XLogP of 11.35, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R,7S,8S)-2-amino-4,4,6,8,12,16-hexamethyl-7-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyheptadeca-10,12,16-trienoate is sourced from PubChem (CID 91352120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).