Nobotanin I
[CAS# 113900-94-0]

Identification

• Name: Nobotanin I
• Synonyms: Beta-D-Glucopyranose, Cyclic 2-2',3-2-(4-(6-Carboxy-2,3,4-Trihydroxyphenoxy)-4',5,5',6,6'-Pentahydroxy(1,1'-Biphenyl)-2,2'-Dicarboxylate) Cyclic 4,6-(4,4',5,5',6,6'-Hexahydroxy(1,1'-Biphenyl)-2,2'-Dicarboxylate) 1-(3,4,5-Trihydroxybenzoate), 4-Ester With Beta-D-Glucopyranose Cyclic 2-2',3-2-(4-(6-Carboxy-2,3,4-Trihydroxyphenoxy)-4',5,5',6,6'-Pentahydroxy(1,1'-Biphenyl)-2,2'-Dicaboxylate) 1,6-Bis(3,4,5-Trihydroxybenzoate), Intramol. Ester, (2(S(S)),4(S))-
• Molecular Formula: C₈₉H₅₈O₅₆
• Molecular Weight: 2023.40
• CAS Registry Number: 113900-94-0
• SMILES: C1=C(O)C(=C(O)C2=C1C(OC%13C%14OC(=O)C3=CC(=C(O)C(=C23)O)OC4=C(O)C(=C(O)C=C4C(OC9=C(O)C(=C8C%17=C(C(OC7C6OC(=O)C%11=C(C5=C(O)C(=C(O)C=C5C(OC6C(OC7COC(=O)C8=C9)OC(=O)C%10=CC(=C(O)C(=C%10)O)O)=O)O)C(=C(O)C(=C%11)OC%12=C(O)C(=C(O)C=C%12C(OC%13C(OC%14OC(=O)C%15=CC(=C(O)C(=C%15)O)O)COC(=O)C%16=CC(=C(O)C(=C%16)O)O)=O)O)O)=O)C=C(O)C(=C%17O)O)O)=O)O)=O)O
• InChI: 1S/C89H58O56/c90-28-1-17(2-29(91)50(28)101)77(120)131-15-42-72-74-76(89(136-42)145-79(122)19-5-32(94)52(103)33(95)6-19)143-85(128)25-14-40(59(110)66(117)49(25)45-21(82(125)140-74)8-35(97)54(105)62(45)113)133-69-26(10-37(99)56(107)67(69)118)86(129)135-41-12-23-47(64(115)60(41)111)44-20(7-34(96)53(104)61(44)112)81(124)138-71-43(16-132-80(23)123)137-88(144-78(121)18-3-30(92)51(102)31(93)4-18)75-73(71)141-84(127)24-13-39(134-70-27(87(130)139-72)11-38(100)57(108)68(70)119)58(109)65(116)48(24)46-22(83(126)142-75)9-36(98)55(106)63(46)114/h1-14,42-43,71-76,88-119H,15-16H2
• InChIKey: BGNYNPMCOYJEDR-UHFFFAOYSA-N

Properties

• Density: 2.31g/cm³ (Cal.)