(2E,4S,4aS,5aS,6S,12aS)-4-(Dimethylamino)-6,10,11,12A-Tetrahydroxy-2-{Hydroxy[(4-Morpholinylmethyl)Amino]Methylene}-6-Methyl-4A,5A,6,12A-Tetrahydro-1,3,12(2H,4H,5H)-Tetracenetrione - (3R,5R,6S,7R,8R,1 1R,12S,13R,14S,15R)-6-Hydroxy-5,7,8,11,13,15-Hexamethyl-4,10-Dioxo-14-{[3,4,6-Trideoxy-3-(Dimethylamino)-beta-D-Xylo-Hexopyranosyl]Oxy}-1,9-Dioxaspiro[2.13]Hexadec-12-Yl 2,6-Dideoxy-3-O-Methyl-alpha-L -Arabino-Hexopyranoside (1:1)
[CAS# 18353-77-0]

Identification

• Name: (2E,4S,4aS,5aS,6S,12aS)-4-(Dimethylamino)-6,10,11,12A-Tetrahydroxy-2-{Hydroxy[(4-Morpholinylmethyl)Amino]Methylene}-6-Methyl-4A,5A,6,12A-Tetrahydro-1,3,12(2H,4H,5H)-Tetracenetrione - (3R,5R,6S,7R,8R,1 1R,12S,13R,14S,15R)-6-Hydroxy-5,7,8,11,13,15-Hexamethyl-4,10-Dioxo-14-{[3,4,6-Trideoxy-3-(Dimethylamino)-beta-D-Xylo-Hexopyranosyl]Oxy}-1,9-Dioxaspiro[2.13]Hexadec-12-Yl 2,6-Dideoxy-3-O-Methyl-alpha-L -Arabino-Hexopyranoside (1:1)
• Synonyms: Oleandomycin, compd. with 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-N-(morpholinomethyl)-1,11-dioxo-2-naphthacenecarboxamide; Oleandomycin, mixt. with (4S-(4α,4aα,5aα,6β,12aα))-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-N-(4-morpholinylmethyl)-1,11-dioxo-2-naphthacenecarboxamide
• Molecular Formula: C₆₂H₉₄N₄O₂₁
• Molecular Weight: 1231.42
• CAS Registry Number: 18353-77-0
• SMILES: O=C1/C(C(=O)[C@@H](N(C)C)[C@H]4[C@]1(O)C(=O)\C3=C(/O)c2c(O)cccc2[C@](O)(C)[C@H]3C4)=C(/O)NCN5CCOCC5.O=C4[C@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)[C@@H]([C@@H](O[C@@H]1O[C@H]([C@H](O)[C@@H](OC)C1)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](C)C[C@]43OC3)C)C
• InChI: 1S/C35H61NO12.C27H33N3O9/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34;1-26(37)13-5-4-6-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-7-9-39-10-8-30/h16-31,34,37-39H,12-15H2,1-11H3;4-6,14-15,20,28,31-32,36-38H,7-12H2,1-3H3/b;25-19+/t16-,17-,18+,19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,29-,30+,31+,34+,35-;14-,15-,20-,26+,27-/m10/s1
• InChIKey: HKVLDHMYAPEFHU-XWTNQPKPSA-N

Properties

• Boiling point: 802.6°C at 760 mmHg (Cal.)
• Flash point: 439.2°C (Cal.)
• Refractive index: (Cal.)