Aflastatin A
[CAS# 179729-59-0]

Identification

• Name: Aflastatin A
• Synonyms: (2R)-5-Hydroxy-1,2-Dimethyl-4-[(E,4S,6R,8S,9S,10S,11R,12R,13R,14S,15R,17S,18S,19R,20S,21R,23R,25S,27S,28R,29S,30S,31R)-8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-Pentadecahydroxy-2,4,6,10,12,14,18,20-Octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-Tetrahydroxy-6-[(2R)-2-Hydroxyundecyl]Tetrahydropyran-2-Yl]Dotriacont-2-Enoyl]-2H-Pyrrol-3-One; (2R)-5-Hydroxy-1,2-Dimethyl-4-[(E,4S,6R,8S,9S,10S,11R,12R,13R,14S,15R,17S,18S,19R,20S,21R,23R,25S,27S,28R,29S,30S,31R)-8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-Pentadecahydroxy-2,4,6,10,12,14,18,20-Octamethyl-1-Oxo-32-[(2R,3S,4S,5S,6S)-3,4,5,6-Tetrahydroxy-6-[(2R)-2-Hydroxyundecyl]-2-Tetrahydropyranyl]Dotriacont-2-Enyl]-2H-Pyrrol-3-One; (2R)-5-Hydroxy-1,2-Dimethyl-4-[(E,4S,6R,8S,9S,10S,11R,12R,13R,14S,15R,17S,18S,19R,20S,21R,23R,25S,27S,28R,29S,30S,31R)-8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-Pentadecahydroxy-2,4,6,10,12,14,18,20-Octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-Tetrahydroxy-6-[(2R)-2-Hydroxyundecyl]Tetrahydropyran-2-Yl]Dotriacont-2-Enoyl]-2-Pyrrolin-3-One
• Molecular Formula: C₆₂H₁₁₅NO₂₄
• Molecular Weight: 1258.58
• CAS Registry Number: 179729-59-0
• SMILES: [C@]1(O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H]([C@@H](O)[C@H]([C@@H](O)C[C@@H](O)[C@@H]([C@@H](O)[C@H]([C@@H](O)[C@@H]([C@H](O)[C@@H](O)C[C@@H](C[C@H](C)\C=C(/C)C(=O)C2=C(O)N([C@@H](C2=O)C)C)C)C)C)C)C)C)(O)C[C@H](O)CCCCCCCCC
• InChI: 1S/C62H115NO24/c1-12-13-14-15-16-17-18-19-38(64)28-62(86)60(84)59(83)57(81)47(87-62)27-46(72)56(80)58(82)55(79)45(71)25-40(66)23-39(65)24-41(67)32(5)50(74)33(6)42(68)26-43(69)34(7)51(75)35(8)52(76)36(9)53(77)44(70)22-30(3)20-29(2)21-31(4)49(73)48-54(78)37(10)63(11)61(48)85/h21,29-30,32-47,50-53,55-60,64-72,74-77,79-86H,12-20,22-28H2,1-11H3/b31-21+/t29-,30+,32-,33-,34-,35+,36-,37+,38+,39+,40-,41+,42-,43+,44-,45-,46+,47+,50+,51+,52+,53-,55+,56-,57+,58-,59-,60-,62-/m0/s1
• InChIKey: MSCOTMBPSWLLRL-CCJCPTAWSA-N

Properties

• Density: 1.299g/cm³ (Cal.)
• Boiling point: 1339.681°C at 760 mmHg (Cal.)
• Flash point: 764.012°C (Cal.)