Candidoin
[CAS# 65776-69-4]

Identification

• Name: Candidoin
• Synonyms: (21E,23E,25E,27E,29E,31E,33E)-20-[(3S,4S,5S,6S)-4-Amino-3,5-Dihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-4,6,12,16,18-Pentahydroxy-36-[(5S,6S)-5-Hydroxy-6-Methyl-4-Oxo-Tetrahydropyran-2-Yl]Oxy-11,35,37,38-Tetramethyl-2,8,14-Trioxo-1-Oxacyclooctatriaconta-21,23,25,27,29,31,33-Heptaene-17-Carboxylic Acid; (21E,23E,25E,27E,29E,31E,33E)-20-[[(3S,4S,5S,6S)-4-Amino-3,5-Dihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-4,6,12,16,18-Pentahydroxy-36-[[(5S,6S)-5-Hydroxy-6-Methyl-4-Oxo-2-Tetrahydropyranyl]Oxy]-11,35,37,38-Tetramethyl-2,8,14-Trioxo-1-Oxacyclooctatriaconta-21,23,25,27,29,31,33-Heptaene-17-Carboxylic Acid; (21E,23E,25E,27E,29E,31E,33E)-20-[(3S,4S,5S,6S)-4-Amino-3,5-Dihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-4,6,12,16,18-Pentahydroxy-36-[(5S,6S)-5-Hydroxy-4-Keto-6-Methyl-Tetrahydropyran-2-Yl]Oxy-2,8,14-Triketo-11,35,37,38-Tetramethyl-1-Oxacyclooctatriaconta-21,23,25,27,29,31,33-Heptaene-17-Carboxylic Acid
• Molecular Formula: C₅₄H₈₁NO₁₉
• Molecular Weight: 1048.23
• CAS Registry Number: 65776-69-4
• SMILES: [C@@H]1(O)C(O[C@H]([C@@H](O)[C@@H]1N)C)OC\3CC(O)C(C(O)CC(=O)CC(O)C(CCC(=O)CC(O)CC(O)CC(OC(C(C(OC2O[C@H]([C@H](O)C(=O)C2)C)C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C3)C)C)C)=O)C)C(=O)O
• InChI: 1S/C54H81NO19/c1-30-21-22-36(56)23-37(57)24-38(58)27-45(64)70-33(4)32(3)52(74-46-29-44(63)49(65)34(5)71-46)31(2)19-17-15-13-11-9-7-8-10-12-14-16-18-20-40(73-54-51(67)48(55)50(66)35(6)72-54)28-43(62)47(53(68)69)42(61)26-39(59)25-41(30)60/h7-20,30-35,37-38,40-43,46-52,54,57-58,60-62,65-67H,21-29,55H2,1-6H3,(H,68,69)/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+/t30?,31?,32?,33?,34-,35-,37?,38?,40?,41?,42?,43?,46?,47?,48-,49-,50+,51-,52?,54?/m0/s1
• InChIKey: PYGSGGUCVLQNHZ-RJLNYRKHSA-N