(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

C45H71Cl6NO11SSi2 — CID 173179199

IUPAC(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
SMILESCC[Si](CC)(CC)O[C@@H](CC=C(C)C=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](CC)(CC)CC)C(C)=Cc1csc(COC(=O)OCC(Cl)(Cl)Cl)n1
InChIInChI=1S/C45H71Cl6NO11SSi2/c1-13-65(14-2,15-3)62-35(32(9)24-34-27-64-37(52-34)26-58-41(56)59-28-44(46,47)48)23-22-30(7)20-19-21-31(8)39(61-42(57)60-29-45(49,50)51)33(10)40(55)43(11,12)36(25-38(53)54)63-66(16-4,17-5)18-6/h19-20,22,24,27,31,33,35-36,39H,13-18,21,23,25-26,28-29H2,1-12H3,(H,53,54)/t31-,33+,35-,36-,39-/m0/s1
InChIKeyIKVJHUMKDXFVDL-ZIMWEEAYSA-N
MW1103.02 g/mol
LogP14.87
Rot. Bonds29

About (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

(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 (PubChem CID 173179199) has the molecular formula C45H71Cl6NO11SSi2 and a molecular weight of 1103.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID173179199
Molecular FormulaC45H71Cl6NO11SSi2
Molecular Weight1103.02 g/mol
Exact Mass1099.24
IUPAC Name(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
SMILESCC[Si](CC)(CC)O[C@@H](CC=C(C)C=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](CC)(CC)CC)C(C)=Cc1csc(COC(=O)OCC(Cl)(Cl)Cl)n1
InChIInChI=1S/C45H71Cl6NO11SSi2/c1-13-65(14-2,15-3)62-35(32(9)24-34-27-64-37(52-34)26-58-41(56)59-28-44(46,47)48)23-22-30(7)20-19-21-31(8)39(61-42(57)60-29-45(49,50)51)33(10)40(55)43(11,12)36(25-38(53)54)63-66(16-4,17-5)18-6/h19-20,22,24,27,31,33,35-36,39H,13-18,21,23,25-26,28-29H2,1-12H3,(H,53,54)/t31-,33+,35-,36-,39-/m0/s1
InChIKeyIKVJHUMKDXFVDL-ZIMWEEAYSA-N
XLogP14.87
TPSA156.78 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.02
LogP ≤ 514.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[Si](CC)(CC)O[C@@H](CC=C(C)C=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](CC)(CC)CC)C(C)=Cc1csc(COC(=O)OCC(Cl)(Cl)Cl)n1.
What is the InChIKey of (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?
The InChIKey is IKVJHUMKDXFVDL-ZIMWEEAYSA-N. The full InChI is InChI=1S/C45H71Cl6NO11SSi2/c1-13-65(14-2,15-3)62-35(32(9)24-34-27-64-37(52-34)26-58-41(56)59-28-44(46,47)48)23-22-30(7)20-19-21-31(8)39(61-42(57)60-29-45(49,50)51)33(10)40(55)43(11,12)36(25-38(53)54)63-66(16-4,17-5)18-6/h19-20,22,24,27,31,33,35-36,39H,13-18,21,23,25-26,28-29H2,1-12H3,(H,53,54)/t31-,33+,35-,36-,39-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1103.02 g/mol, XLogP of 14.87, 29 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 173179199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).