Hemsloside H1
[CAS# 102146-27-0]

Identification

• Name: Hemsloside H1
• Synonyms: (2S,3S,4S,5R,6R)-6-[[(6Ar,6Bs,14Ar,14Br)-4,4,6A,6B,11,11,14B-Heptamethyl-8A-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxymethyl]Tetrahydropyran-2-Yl]Oxycarbonyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3-Hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-4-[(2S,3R,4S,5S)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6R)-6-[[(6Ar,6Bs,14Ar,14Br)-4,4,6A,6B,11,11,14B-Heptamethyl-8A-[Oxo-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxymethyl]-2-Tetrahydropyranyl]Oxy]Methyl]-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3-Hydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-4-[[(2S,3R,4S,5S)-3,4,5-Trihydroxy-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6R)-6-[[(6Ar,6Bs,14Ar,14Br)-4,4,6A,6B,11,11,14B-Heptamethyl-8A-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxymethyl]Tetrahydropyran-2-Yl]Oxycarbonyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-3-Hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-4-[(2S,3R,4S,5S)-3,4,5-Trihydroxytetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₅₉H₉₄O₂₈
• Molecular Weight: 1251.37
• CAS Registry Number: 102146-27-0
• SMILES: [C@H]1([C@H]([C@@H]([C@@H](C(=O)O)O[C@H]1OC5C(C4CC[C@]3([C@@]2(CCC6(C(C2=CC[C@@H]3[C@]4(CC5)C)CC(CC6)(C)C)C(O[C@H]7[C@@H]([C@@H](O)[C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@@H](O)[C@@H]([C@H](O8)CO)O)O)O)O)=O)C)C)(C)C)O)O[C@H]9[C@@H]([C@@H](O)[C@H](CO9)O)O)O[C@H]%10[C@@H]([C@@H](O)[C@@H]([C@H](O%10)CO)O)O
• InChI: 1S/C59H94O28/c1-54(2)14-16-59(53(77)87-51-42(73)38(69)35(66)28(82-51)22-79-48-40(71)36(67)33(64)26(19-60)80-48)17-15-57(6)23(24(59)18-54)8-9-30-56(5)12-11-31(55(3,4)29(56)10-13-58(30,57)7)83-52-46(86-50-41(72)37(68)34(65)27(20-61)81-50)44(43(74)45(85-52)47(75)76)84-49-39(70)32(63)25(62)21-78-49/h8,24-46,48-52,60-74H,9-22H2,1-7H3,(H,75,76)/t24?,25-,26+,27+,28+,29?,30+,31?,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46+,48+,49-,50-,51-,52+,56-,57+,58+,59?/m0/s1
• InChIKey: JEBITKGZRPWHKN-OYPDRGNZSA-N

Properties

• Density: 1.538g/cm³ (Cal.)