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(+)-DISCODERMOLIDE

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(+)-DISCODERMOLIDE
SpectraBase Compound ID Dai7a3QUuZN
InChI InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1
InChIKey AADVCYNFEREWOS-OBRABYBLSA-N
Mol Weight 593.8 g/mol
Molecular Formula C33H55NO8
Exact Mass 593.392768 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7Ty6Grg3Si
Name Discodermolide
Alternate Name(s) Carbamic acid [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxo-2-oxanyl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] ester [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate [(1S,2S,3R,4S,6Z,8S,9S,10S,11Z,13S)-3,9,13-trihydroxy-14-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxo-tetrahydropyran-2-yl]-2,4,6,8,10-pentamethyl-1-[(1S,2Z)-1-methylpenta-2,4-dienyl]tetradeca-6,11-dienyl] carbamate [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-19-[(2S,3R,4S,5R)-3,5-dimethyl-4-oxidanyl-6-oxidanylidene-oxan-2-yl]-5,7,9,11,13,15-hexamethyl-8,14,18-tris(oxidanyl)nonadeca-1,3,11,16-tetraen-6-yl] carbamate
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Formula C33H55NO8
InChI InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1
InChIKey AADVCYNFEREWOS-OBRABYBLSA-N
Molecular Weight 593.802 g/mol
SMILES O[C@@]1([C@](C(O[C@@](C[C@@](\C=C/[C@@]([C@@]([C@](\C=C/(C[C@@]([C@]([C@@]([C@@](OC(=O)N)([C@](\C=C/C=C)(C)[H])[H])(C)[H])(O)[H])(C)[H])C)(C)[H])(O)[H])(C)[H])(O)[H])([C@@]1(C)[H])[H])=O)(C)[H])[H]
SPLASH splash10-05n0-0900100000-d3908d05b79f56132548
Source of Spectrum J-55-4915-1
Wiley ID 1409585