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

C35H51Cl3N4O7S — CID 59926294

About 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

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 (PubChem CID 59926294) has the molecular formula C35H51Cl3N4O7S and a molecular weight of 778.24 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59926294
• Molecular Formula: C35H51Cl3N4O7S
• Molecular Weight: 778.24 g/mol
• Exact Mass: 776.25
• IUPAC Name: 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
• SMILES: COC(CC(=O)OC(C)(C)C)C(C)(C)C(=O)[C@H](C)C(OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C/C=C/C(C)=C\C[C@H](N=[N+]=[N-])/C(C)=C/c1csc(C)n1
• InChI: InChI=1S/C35H51Cl3N4O7S/c1-21(15-16-27(41-42-39)23(3)17-26-19-50-25(5)40-26)13-12-14-22(2)30(48-32(45)47-20-35(36,37)38)24(4)31(44)34(9,10)28(46-11)18-29(43)49-33(6,7)8/h12-13,15,17,19,22,24,27-28,30H,14,16,18,20H2,1-11H3/b13-12+,21-15-,23-17+/t22-,24+,27-,28?,30?/m0/s1
• InChIKey: SEHPLCSPKLWXJD-ATMSYTPZSA-N
• XLogP: 10.32
• TPSA: 149.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.24
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(CC(=O)OC(C)(C)C)C(C)(C)C(=O)[C@H](C)C(OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C/C=C/C(C)=C\C[C@H](N=[N+]=[N-])/C(C)=C/c1csc(C)n1.

What is the InChIKey of 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?

The InChIKey is SEHPLCSPKLWXJD-ATMSYTPZSA-N. The full InChI is InChI=1S/C35H51Cl3N4O7S/c1-21(15-16-27(41-42-39)23(3)17-26-19-50-25(5)40-26)13-12-14-22(2)30(48-32(45)47-20-35(36,37)38)24(4)31(44)34(9,10)28(46-11)18-29(43)49-33(6,7)8/h12-13,15,17,19,22,24,27-28,30H,14,16,18,20H2,1-11H3/b13-12+,21-15-,23-17+/t22-,24+,27-,28?,30?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 778.24 g/mol, XLogP of 10.32, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59926294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).