O9H

[(1~{R},3~{R})-1-acetyloxy-1-[4-methanoyl-5-(2-phenylmethoxyethyl)-2,3-dihydro-1,3-thiazol-2-yl]-4-methyl-pentan-3-yl]-methyl-azanium

Created: 2020-02-24
Last modified:  2021-03-31

Help

Find related ligands:

Chemical Details

Formal Charge1
Atom Count62
Chiral Atom Count3
Bond Count63
Aromatic Bond Count6
2D diagram of O9H
Toggle HydrogenToggle Labels

Chemical Component Summary

Name[(1~{R},3~{R})-1-acetyloxy-1-[4-methanoyl-5-(2-phenylmethoxyethyl)-2,3-dihydro-1,3-thiazol-2-yl]-4-methyl-pentan-3-yl]-methyl-azanium
Systematic Name (OpenEye OEToolkits)[(1~{R},3~{R})-1-acetyloxy-1-[4-methanoyl-5-(2-phenylmethoxyethyl)-2,3-dihydro-1,3-thiazol-2-yl]-4-methyl-pentan-3-yl]-methyl-azanium
FormulaC22 H33 N2 O4 S
Molecular Weight421.573
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[NH2+][CH](C[CH](OC(C)=O)[CH]1NC(=C(CCOCc2ccccc2)S1)C=O)C(C)C
SMILESOpenEye OEToolkits2.0.7CC(C)C(CC(C1NC(=C(S1)CCOCc2ccccc2)C=O)OC(=O)C)[NH2+]C
Canonical SMILESCACTVS3.385 C[NH2+][C@H](C[C@@H](OC(C)=O)[C@H]1NC(=C(CCOCc2ccccc2)S1)C=O)C(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)[C@@H](C[C@H](C1NC(=C(S1)CCOCc2ccccc2)C=O)OC(=O)C)[NH2+]C
InChIInChI1.03 InChI=1S/C22H32N2O4S/c1-15(2)18(23-4)12-20(28-16(3)26)22-24-19(13-25)21(29-22)10-11-27-14-17-8-6-5-7-9-17/h5-9,13,15,18,20,22-24H,10-12,14H2,1-4H3/p+1/t18-,20-,22+/m1/s1
InChIKeyInChI1.03 PGOBLOKJRKQHRJ-UZKOGDIHSA-O