[(3aS,4R,7aR)-6-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1-oxidanyl-5-oxidanylidene-pentan-2-yl]carbamoyl]-2,2-dipentyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] 4-[3-(dimethylamino)-3-oxidanylidene-prop-1-enyl]benzoate

Systemtic Name: [(3aS,4R,7aR)-6-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-1-oxidanyl-5-oxidanylidene-pentan-2-yl]carbamoyl]-2,2-dipentyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] 4-[3-(dimethylamino)-3-oxidanylidene-prop-1-enyl]benzoate Openeye Name: [(3aS,4R,7aR)-6-[[(1S)-4-tert-butoxy-1-(hydroxymethyl)-4-oxo-butyl]carbamoyl]-2,2-dipentyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] 4-[3-(dimethylamino)-3-oxo-prop-1-enyl]benzoate CAS Name: 4-[3-(dimethylamino)-3-oxoprop-1-enyl]benzoic acid [(3aS,4R,7aR)-6-[[[(2S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]amino]-oxomethyl]-2,2-dipentyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] ester IUPAC Name: [(3aS,4R,7aR)-6-[[(2S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoyl]-2,2-dipentyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] 4-[3-(dimethylamino)-3-oxoprop-1-enyl]benzoate Traditional Name: 4-[3-(dimethylamino)-3-keto-prop-1-enyl]benzoic acid [(3aS,4R,7aR)-2,2-diamyl-6-[[(1S)-4-tert-butoxy-4-keto-1-methylol-butyl]carbamoyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] ester Formula: C39H58N2O9 MolecularWeight: 698.88582

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1(OC2C=C(CC(C2O1)OC(=O)C3=CC=C(C=C3)C=CC(=O)N(C)C)C(=O)NC(CCC(=O)OC(C)(C)C)CO)CCCCC

Isomeric SMILES

CCCCCC1(O[C@@H]2C=C(C[C@H]([C@@H]2O1)OC(=O)C3=CC=C(C=C3)C=CC(=O)N(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)CCCCC

InChI

InChI=1S/C39H58N2O9/c1-8-10-12-22-39(23-13-11-9-2)48-32-25-29(36(45)40-30(26-42)19-21-34(44)49-38(3,4)5)24-31(35(32)50-39)47-37(46)28-17-14-27(15-18-28)16-20-33(43)41(6)7/h14-18,20,25,30-32,35,42H,8-13,19,21-24,26H2,1-7H3,(H,40,45)/t30-,31+,32+,35-/m0/s1