Roburin A

CAS Registry Number®

132864-75-6
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CAS Name

Roburin A

Molecular Formula

C82H50O51

Molecular Mass

1851.24

Cite this Page

Roburin A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=132864-75-6 (retrieved 2024-04-29) (CAS RN: 132864-75-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C82H50O51/c83-13-1-8-20(46(93)41(13)88)21-9(2-14(84)42(89)47(21)94)76(117)128-67-18(6-124-73(8)114)126-74(115)10-3-15(85)43(90)48(95)22(10)26-36-28(54(101)62(109)52(26)99)29-38-33(59(106)65(112)55(29)102)34(69(130-79(38)120)71(67)132-80(36)121)32-35-25(51(98)64(111)58(32)105)24-12(5-17(87)45(92)50(24)97)77(118)129-68-19(7-125-78(35)119)127-75(116)11-4-16(86)44(91)49(96)23(11)27-37-30(56(103)63(110)53(27)100)31-39-40(60(107)66(113)57(31)104)61(108)70(131-82(39)123)72(68)133-81(37)122/h1-5,18-19,34,61,67-72,83-113H,6-7H2/t18-,19-,34-,61-,67-,68-,69+,70+,71+,72+/m1/s1

InChIKey

InChIKey=QTCMAUFCWPWEDU-GLHJZUKFSA-N

SMILES

OC=1C=2[C@H]([C@]3([C@@]4([C@]5([C@](OC(=O)C=6C(C7=C(C(C(C2C(=O)O3)=C(O)C1O)=C(O)C(O)=C7O)C(=O)O4)=C(O)C(O)=C(O)C6)(COC(=O)C=8C(C=9C(C(=O)O5)=CC(O)=C(O)C9O)=C(O)C(O)=C(O)C8)[H])[H])[H])[H])C%10=C%11C(C=%12C(C(=O)O[C@@]%13([C@@](COC%11=O)(OC(=O)C=%14C(C%15=C%16C(=O)O[C@@]%13([C@@]%17([C@H](O)C%18=C(C(=O)O%17)C(C%16=C(O)C(O)=C%15O)=C(O)C(O)=C%18O)[H])[H])=C(O)C(O)=C(O)C%14)[H])[H])=CC(O)=C(O)C%12O)=C(O)C(O)=C%10O

Canonical SMILES

O=C1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C5=C4C(=O)OC(C6OC(=O)C7=C5C(O)=C(O)C(O)=C7C6C=8C(O)=C(O)C(O)=C9C8C(=O)OCC%10OC(=O)C%11=CC(O)=C(O)C(O)=C%11C%12=C(O)C(O)=C(O)C%13=C%12C(=O)OC(C%14OC(=O)C%15=C%13C(O)=C(O)C(O)=C%15C%14O)C%10OC(=O)C%16=CC(O)=C(O)C(O)=C%169)C2OC(=O)C%17=CC(O)=C(O)C(O)=C%17C%18=C(O)C(O)=C(O)C=C1%18

Other Names for this Substance

  • Roburin A
  • 19,33′-Bivescalagin, 33′-deoxy-, (33′α)-
  • 32H-29,5,9-(Epoxyethanylylidyne)-1,30-methano-11H,16H-dibenzo[h,o]dibenzo[7,8:9,10][1,5]dioxacycloundecino[3,2-b][1,6]dioxacycloheptadecin, vescalagin deriv.

Deleted or Replaced CAS Registry Numbers

177697-37-9

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