[(E)-3-[(2R,3S,4S,5S)-5-[4-[(E)-3-[[(3aR,4S,5S,6S,7S,7aS)-4,6,7-tris(oxidanyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]amino]-2-methyl-3-oxidanylidene-prop-1-enyl]-2-oxidanyl-phenoxy]-3,4-bis(oxidanyl)oxolan-2-yl]but-2-enyl] 2-fluoranylbenzoate

Systemtic Name: [(E)-3-[(2R,3S,4S,5S)-5-[4-[(E)-3-[[(3aR,4S,5S,6S,7S,7aS)-4,6,7-tris(oxidanyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]amino]-2-methyl-3-oxidanylidene-prop-1-enyl]-2-oxidanyl-phenoxy]-3,4-bis(oxidanyl)oxolan-2-yl]but-2-enyl] 2-fluoranylbenzoate Openeye Name: [(E)-3-[(2R,3S,4S,5S)-5-[4-[(E)-3-[[(3aR,4S,5S,6S,7S,7aS)-4,6,7-trihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]amino]-2-methyl-3-oxo-prop-1-enyl]-2-hydroxy-phenoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]but-2-enyl] 2-fluorobenzoate CAS Name: 2-fluorobenzoic acid [(E)-3-[(2R,3S,4S,5S)-5-[4-[(E)-3-[[(3aR,4S,5S,6S,7S,7aS)-4,6,7-trihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]amino]-2-methyl-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4-dihydroxy-2-oxolanyl]but-2-enyl] ester IUPAC Name: [(E)-3-[(2R,3S,4S,5S)-5-[4-[(E)-3-[[(3aR,4S,5S,6S,7S,7aS)-4,6,7-trihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]amino]-2-methyl-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4-dihydroxyoxolan-2-yl]but-2-enyl] 2-fluorobenzoate Traditional Name: 2-fluorobenzoic acid [(E)-3-[(2R,3S,4S,5S)-5-[4-[(E)-3-[[(3aR,4S,5S,6S,7S,7aS)-4,6,7-trihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]amino]-3-keto-2-methyl-prop-1-enyl]-2-hydroxy-phenoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]but-2-enyl] ester Formula: C34H40FNO11 MolecularWeight: 657.679903

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCOC(=O)C1=CC=CC=C1F)C2C(C(C(O2)OC3=C(C=C(C=C3)C=C(C)C(=O)NC4C(C5CCCC5C(C4O)O)O)O)O)O

Isomeric SMILES

C/C(=C\COC(=O)C1=CC=CC=C1F)/[C@@H]2[C@H]([C@@H]([C@@H](O2)OC3=C(C=C(C=C3)/C=C(\C)/C(=O)N[C@H]4[C@H]([C@@H]5CCC[C@@H]5[C@@H]([C@H]4O)O)O)O)O)O

InChI

InChI=1S/C34H40FNO11/c1-16(12-13-45-33(44)21-6-3-4-9-22(21)35)31-29(41)30(42)34(47-31)46-24-11-10-18(15-23(24)37)14-17(2)32(43)36-25-26(38)19-7-5-8-20(19)27(39)28(25)40/h3-4,6,9-12,14-15,19-20,25-31,34,37-42H,5,7-8,13H2,1-2H3,(H,36,43)/b16-12+,17-14+/t19-,20+,25+,26+,27+,28+,29+,30+,31-,34-/m1/s1