calyculin B
[CAS# 107537-44-0]

Identification

• Name: calyculin B
• Synonyms: [(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13E)-14-Cyano-3,5-Dihydroxy-1-Methoxy-4,6,8,9,13-Pentamethyltetradeca-7,9,11,13-Tetraenyl]-7-[(E)-3-[2-[(2S)-4-[[(2S,3S,4S)-4-Dimethylamino-2,3-Dihydroxy-5-Methoxypentanoyl]Amino]Butan-2-Yl]-1,3-Oxazol-4-Yl]Prop-2-Enyl]-9-Hydroxy-4,4,8-Trimethyl-1,6-Dioxaspiro[4.5]Decan-3-Yl] Dihydrogen Phosphate; [(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R)-14-Cyano-3,5-Dihydroxy-1-Methoxy-4,6,8,9,13-Pentamethyl-Tetradeca-7,9,11,13-Tetraenyl]-7-[3-[2-[(1S)-3-[[(2S,3S,4S)-4-Dimethylamino-2,3-Dihydroxy-5-Methoxy-Pentanoyl]Amino]-1-Methyl-Propyl]Oxazol-4-Yl]Prop-2-Enyl]-9-Hydroxy-4,4,8-Trimethyl-1,6-Dioxaspiro[4.5]Decan-3-Yl] Dihydrogen Phosphate; [(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13E)-14-Cyano-3,5-Dihydroxy-1-Methoxy-4,6,8,9,13-Pentamethyl-Tetradeca-7,9,11,13-Tetraenyl]-7-[(E)-3-[2-[(1S)-3-[[(2S,3S,4S)-4-Dimethylamino-2,3-Dihydroxy-5-Methoxy-Pentanoyl]Amino]-1-Methyl-Propyl]Oxazol-4-Yl]Prop-2-Enyl]-9-Hydroxy-4,4,8-Trimethyl-1,6-Dioxaspiro[4.5]Decan-3-Yl] Dihydrogen Phosphate
• Molecular Formula: C₅₀H₈₁N₄O₁₅P
• Molecular Weight: 1009.18
• CAS Registry Number: 107537-44-0
• SMILES: [C@]13(C([C@@H](O[P](=O)(O)O)[C@H](O1)[C@H](C[C@@H]([C@@H]([C@@H]([C@@H](/C=C(/C(=C/C=C/C(=C/C#N)C)C)C)C)O)C)O)OC)(C)C)O[C@@H](C/C=C/C2=COC(=N2)[C@H](CCNC([C@H]([C@H]([C@@H](N(C)C)COC)O)O)=O)C)[C@H]([C@@H](C3)O)C
• InChI: 1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20+,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
• InChIKey: FKAWLXNLHHIHLA-REYRJGSJSA-N