[3,5,6,8-tetramethyl-3-(4,8,12-trimethyltridecyl)-2,4-dihydrochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoate trihydrate

Systemtic Name: [3,5,6,8-tetramethyl-3-(4,8,12-trimethyltridecyl)-2,4-dihydrochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoate trihydrate Openeye Name: [3,5,6,8-tetramethyl-3-(4,8,12-trimethyltridecyl)chroman-7-yl] (2R)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoate trihydrate CAS Name: (2R)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-phenylpropanoic acid [3,5,6,8-tetramethyl-3-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-7-yl] ester trihydrate IUPAC Name: [3,5,6,8-tetramethyl-3-(4,8,12-trimethyltridecyl)-2,4-dihydrochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate trihydrate Traditional Name: (2R)-2-(tert-butoxycarbonylamino)-3-phenyl-propionic acid [3,5,6,8-tetramethyl-3-(4,8,12-trimethyltridecyl)chroman-7-yl] ester trihydrate Formula: C43H73NO8 MolecularWeight: 732.04162

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2CC(COC2=C(C(=C1C)OC(=O)C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C)C)(C)CCCC(C)CCCC(C)CCCC(C)C.O.O.O

Isomeric SMILES

CC1=C2CC(COC2=C(C(=C1C)OC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)C)(C)CCCC(C)CCCC(C)CCCC(C)C.O.O.O

InChI

InChI=1S/C43H67NO5.3H2O/c1-29(2)18-15-19-30(3)20-16-21-31(4)22-17-25-43(11)27-36-32(5)33(6)38(34(7)39(36)47-28-43)48-40(45)37(26-35-23-13-12-14-24-35)44-41(46)49-42(8,9)10;;;/h12-14,23-24,29-31,37H,15-22,25-28H2,1-11H3,(H,44,46);3*1H2/t30?,31?,37-,43?;;;/m1.../s1