[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate

Systemtic Name: [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate Openeye Name: [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-[[(2S)-2-(tert-butoxycarbonylamino)propanoyl]amino]dodecanoate CAS Name: 12-[[(2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopropyl]amino]dodecanoic acid [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methyl-1-oxobut-2-enoxy]-2-oxo-7-(1-oxooctoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] ester IUPAC Name: [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]dodecanoate Traditional Name: 12-[[(2S)-2-(tert-butoxycarbonylamino)propanoyl]amino]lauric acid [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-7-caprylyloxy-3,3a-dihydroxy-2-keto-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] ester Formula: C50H80N2O15 MolecularWeight: 949.1746

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)C(C)NC(=O)OC(C)(C)C)(C(C(=O)O3)(C)O)O

Isomeric SMILES

CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)[C@H](C)NC(=O)OC(C)(C)C)([C@](C(=O)O3)(C)O)O

InChI

InChI=1S/C50H80N2O15/c1-12-14-15-21-24-28-37(55)63-41-39-38(32(4)40(41)64-44(57)31(3)13-2)42-50(61,49(11,60)45(58)65-42)35(30-48(39,10)66-34(6)53)62-36(54)27-25-22-19-17-16-18-20-23-26-29-51-43(56)33(5)52-46(59)67-47(7,8)9/h13,33,35,39-42,60-61H,12,14-30H2,1-11H3,(H,51,56)(H,52,59)/b31-13-/t33-,35-,39+,40-,41-,42-,48-,49+,50+/m0/s1