Didemnaketal B
[CAS# 135257-48-6]

Identification

• Name: Didemnaketal B
• Synonyms: Methyl (E)-7-Acetoxy-11-[(6R,8R,10S)-8-[(E)-1-Hydroxy-8-Methoxy-2,6-Dimethyl-8-Oxo-Oct-2-Enyl]-4,10-Dimethyl-1,7-Dioxaspiro[5.5]Undecan-2-Yl]-2,6,10-Trimethyl-8,11-Bis(3-Methylbutanoyloxy)-5-(2-Oxobutoxy)Undec-2-Enoate; (E)-7-Acetoxy-11-[(6R,8R,10S)-8-[(E)-1-Hydroxy-8-Methoxy-2,6-Dimethyl-8-Oxooct-2-Enyl]-4,10-Dimethyl-1,7-Dioxaspiro[5.5]Undecan-2-Yl]-2,6,10-Trimethyl-8,11-Bis(3-Methyl-1-Oxobutoxy)-5-(2-Oxobutoxy)Undec-2-Enoic Acid Methyl Ester; (E)-7-Acetoxy-11-[(6R,8R,10S)-8-[(E)-1-Hydroxy-8-Keto-8-Methoxy-2,6-Dimethyl-Oct-2-Enyl]-4,10-Dimethyl-1,7-Dioxaspiro[5.5]Undecan-2-Yl]-8,11-Diisovaleryloxy-5-(2-Ketobutoxy)-2,6,10-Trimethyl-Undec-2-Enoic Acid Methyl Ester
• Molecular Formula: C₅₃H₈₈O₁₅
• Molecular Weight: 965.27
• CAS Registry Number: 135257-48-6
• SMILES: [C@@]12(OC(C(OC(=O)CC(C)C)C(CC(OC(=O)CC(C)C)C(OC(=O)C)C(C(OCC(=O)CC)C\C=C(C(OC)=O)/C)C)C)CC(C1)C)O[C@H](C[C@@H](C2)C)C(O)C(=C/CCC(CC(OC)=O)C)/C
• InChI: 1S/C53H88O15/c1-16-41(55)30-63-42(21-20-37(10)52(60)62-15)39(12)51(64-40(13)54)44(65-47(57)22-31(2)3)27-38(11)50(66-48(58)23-32(4)5)45-25-35(8)29-53(68-45)28-34(7)24-43(67-53)49(59)36(9)19-17-18-33(6)26-46(56)61-14/h19-20,31-35,38-39,42-45,49-51,59H,16-18,21-30H2,1-15H3/b36-19+,37-20+/t33?,34-,35?,38?,39?,42?,43+,44?,45?,49?,50?,51?,53+/m0/s1
• InChIKey: QGBBOZXSQTVDPO-KUCZHDBWSA-N

Properties

• Density: 1.109g/cm³ (Cal.)
• Boiling point: 883.491°C at 760 mmHg (Cal.)
• Flash point: 232.136°C (Cal.)