(+)-Aesculitannin A

CAS Registry Number®

114613-62-6
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CAS Name

(+)-Aesculitannin A

Molecular Formula

C45H36O18

Molecular Mass

864.76

Cite this Page

(+)-Aesculitannin A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=114613-62-6 (retrieved 2024-09-21) (CAS RN: 114613-62-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)60-41(16-2-5-21(48)25(52)8-16)39(58)37(33)34-28(55)13-29(56)35-38-36-32(62-45(44(38)59,63-43(34)35)17-3-6-22(49)26(53)9-17)14-23(50)19-12-30(57)40(61-42(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38-,39-,40-,41-,44-,45-/m1/s1

InChIKey

InChIKey=SRWJAXVAWDYXPA-QAEMDXJOSA-N

SMILES

O[C@H]1[C@]2(OC=3C([C@@]1(C4=C(O2)C=C(O)C5=C4O[C@@H]([C@H](O)C5)C6=CC(O)=C(O)C=C6)[H])=C(O)C=C(O)C3[C@H]7C=8C(O[C@@H]([C@@H]7O)C9=CC(O)=C(O)C=C9)=CC(O)=CC8O)C%10=CC(O)=C(O)C=C%10

Canonical SMILES

OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2C4=C(O)C=C(O)C5=C4OC6(OC7=CC(O)=C8C(OC(C9=CC=C(O)C(O)=C9)C(O)C8)=C7C5C6O)C%10=CC=C(O)C(O)=C%10)C1

Other Names for this Substance

  • 8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-4-yl]-3,4-dihydro-, (2R,3R,8R,14R,15R)-
  • 8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-10-[2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-4-yl]-3,4-dihydro-, [2R-[2α,3α,8β,10(2R*,3R*,4R*),14β,15R*]]-
  • (2R,3R,8R,14R,15R)-2,8-Bis(3,4-dihydroxyphenyl)-10-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-4-yl]-3,4-dihydro-8,14-methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol
  • Aesculitannin A
  • (+)-Aesculitannin A

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Deleted or Replaced CAS Registry Numbers

55659-30-8