[(3aS,4R,7aR)-6-[[(2R)-1-(2-hydroxyethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-methyl-carbamoyl]-2,2-dipentyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] 4-[3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyprop-1-enyl]benzoate

Systemtic Name: [(3aS,4R,7aR)-6-[[(2R)-1-(2-hydroxyethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-methyl-carbamoyl]-2,2-dipentyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] 4-[3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyprop-1-enyl]benzoate Openeye Name: [(3aS,4R,7aR)-6-[[(1R)-1-benzyl-2-(2-hydroxyethylamino)-2-oxo-ethyl]-methyl-carbamoyl]-2,2-dipentyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] 4-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyprop-1-enyl]benzoate CAS Name: 4-[3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]prop-1-enyl]benzoic acid [(3aS,4R,7aR)-6-[[[(2R)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-oxomethyl]-2,2-dipentyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] ester IUPAC Name: [(3aS,4R,7aR)-6-[[(2R)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-2,2-dipentyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] 4-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]benzoate Traditional Name: 4-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyprop-1-enyl]benzoic acid [(3aS,4R,7aR)-2,2-diamyl-6-[[(1R)-1-benzyl-2-(2-hydroxyethylamino)-2-keto-ethyl]-methyl-carbamoyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] ester Formula: C46H64N2O13 MolecularWeight: 853.00596

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1(OC2C=C(CC(C2O1)OC(=O)C3=CC=C(C=C3)C=CCOC4C(C(C(C(O4)CO)O)O)O)C(=O)N(C)C(CC5=CC=CC=C5)C(=O)NCCO)CCCCC

Isomeric SMILES

CCCCCC1(O[C@@H]2C=C(C[C@H]([C@@H]2O1)OC(=O)C3=CC=C(C=C3)C=CCO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C(=O)N(C)[C@H](CC5=CC=CC=C5)C(=O)NCCO)CCCCC

InChI

InChI=1S/C46H64N2O13/c1-4-6-11-21-46(22-12-7-5-2)60-36-28-33(43(55)48(3)34(42(54)47-23-24-49)26-31-14-9-8-10-15-31)27-35(41(36)61-46)58-44(56)32-19-17-30(18-20-32)16-13-25-57-45-40(53)39(52)38(51)37(29-50)59-45/h8-10,13-20,28,34-41,45,49-53H,4-7,11-12,21-27,29H2,1-3H3,(H,47,54)/t34-,35-,36-,37-,38+,39+,40-,41+,45+/m1/s1