[(3'aS,4'R,7'aR)-6'-[[3-(2-hydroxyethylcarbamoyl)phenyl]methylcarbamoyl]spiro[1,3-dihydroindene-2,2'-3a,4,5,7a-tetrahydro-1,3-benzodioxole]-4'-yl] 3-[3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyprop-1-enyl]benzoate

Systemtic Name: [(3'aS,4'R,7'aR)-6'-[[3-(2-hydroxyethylcarbamoyl)phenyl]methylcarbamoyl]spiro[1,3-dihydroindene-2,2'-3a,4,5,7a-tetrahydro-1,3-benzodioxole]-4'-yl] 3-[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-[[3-(2-hydroxyethylcarbamoyl)phenyl]methylcarbamoyl]spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,2'-indane]-4-yl] 3-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyprop-1-enyl]benzoate CAS Name: 3-[3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]prop-1-enyl]benzoic acid [(3'aS,4'R,7'aR)-6'-[[[3-[(2-hydroxyethylamino)-oxomethyl]phenyl]methylamino]-oxomethyl]-4'-spiro[1,3-dihydroindene-2,2'-3a,4,5,7a-tetrahydro-1,3-benzodioxole]yl] ester IUPAC Name: [(3'aS,4'R,7'aR)-6'-[[3-(2-hydroxyethylcarbamoyl)phenyl]methylcarbamoyl]spiro[1,3-dihydroindene-2,2'-3a,4,5,7a-tetrahydro-1,3-benzodioxole]-4'-yl] 3-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]benzoate Traditional Name: 3-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyprop-1-enyl]benzoic acid [(3aS,4R,7aR)-6-[[3-(2-hydroxyethylcarbamoyl)benzyl]carbamoyl]spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,2'-indane]-4-yl] ester Formula: C42H46N2O13 MolecularWeight: 786.82024

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C2C(C=C1C(=O)NCC3=CC=CC(=C3)C(=O)NCCO)OC4(O2)CC5=CC=CC=C5C4)OC(=O)C6=CC=CC(=C6)C=CCOC7C(C(C(C(O7)CO)O)O)O

Isomeric SMILES

C1[C@H]([C@H]2[C@@H](C=C1C(=O)NCC3=CC=CC(=C3)C(=O)NCCO)OC4(O2)CC5=CC=CC=C5C4)OC(=O)C6=CC=CC(=C6)C=CCO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O

InChI

InChI=1S/C42H46N2O13/c45-14-13-43-38(50)26-11-4-7-25(17-26)22-44-39(51)30-18-31(37-32(19-30)56-42(57-37)20-28-9-1-2-10-29(28)21-42)54-40(52)27-12-3-6-24(16-27)8-5-15-53-41-36(49)35(48)34(47)33(23-46)55-41/h1-12,16-17,19,31-37,41,45-49H,13-15,18,20-23H2,(H,43,50)(H,44,51)/t31-,32-,33-,34+,35+,36-,37+,41+/m1/s1