Benzoic acid, 3,4,5-trihydroxy-, (6R,7R,20R,26R,27R)-6,7-dihydro-1,3,12,13,16,17,18,23,25-nonahydroxy-9-oxo-6-(3,4,5-trihydroxyphenyl)-9H-4,7:20,26-dimethano-10,14-metheno-20H,26H-tribenzo[e,h,l][1,4,10,14]tetraoxacycloeicosin-27-yl ester

CAS Registry Number®

147103-19-3
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CAS Name

Benzoic acid, 3,4,5-trihydroxy-, (6R,7R,20R,26R,27R)-6,7-dihydro-1,3,12,13,16,17,18,23,25-nonahydroxy-9-oxo-6-(3,4,5-trihydroxyphenyl)-9H-4,7:20,26-dimethano-10,14-metheno-20H,26H-tribenzo[e,h,l][1,4,10,14]tetraoxacycloeicosin-27-yl ester

Molecular Formula

C44H32O22

Molecular Mass

912.71

Cite this Page

Benzoic acid, 3,4,5-trihydroxy-, (6R,7R,20R,26R,27R)-6,7-dihydro-1,3,12,13,16,17,18,23,25-nonahydroxy-9-oxo-6-(3,4,5-trihydroxyphenyl)-9H-4,7:20,26-dimethano-10,14-metheno-20H,26H-tribenzo[e,h,l][1,4,10,14]tetraoxacycloeicosin-27-yl ester.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=147103-19-3 (retrieved 2024-09-19) (CAS RN: 147103-19-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C44H32O22/c45-15-7-19(47)30-27(8-15)62-41-17-9-26(54)36(58)37(59)40(17)63-28-6-14(5-25(53)35(28)57)43(60)64-29-10-16-18(46)11-20(48)31(39(16)65-38(29)12-1-21(49)33(55)22(50)2-12)32(30)42(41)66-44(61)13-3-23(51)34(56)24(52)4-13/h1-9,11,29,32,38,41-42,45-59H,10H2

InChIKey

InChIKey=OLBCNYLXXLYHAI-UHFFFAOYSA-N

SMILES

O(C(=O)C1=CC(O)=C(O)C(O)=C1)C2C3C=4C5=C(CC(C(O5)C6=CC(O)=C(O)C(O)=C6)OC(=O)C7=CC(OC=8C(C2OC=9C3=C(O)C=C(O)C9)=CC(O)=C(O)C8O)=C(O)C(O)=C7)C(O)=CC4O

Canonical SMILES

O=C1OC2CC3=C(O)C=C(O)C(=C3OC2C4=CC(O)=C(O)C(O)=C4)C5C=6C(O)=CC(O)=CC6OC(C7=CC(O)=C(O)C(O)=C7OC8=CC1=CC(O)=C8O)C5OC(=O)C9=CC(O)=C(O)C(O)=C9

Other Names for this Substance

  • Benzoic acid, 3,4,5-trihydroxy-, (6R,7R,20R,26R,27R)-6,7-dihydro-1,3,12,13,16,17,18,23,25-nonahydroxy-9-oxo-6-(3,4,5-trihydroxyphenyl)-9H-4,7:20,26-dimethano-10,14-metheno-20H,26H-tribenzo[e,h,l][1,4,10,14]tetraoxacycloeicosin-27-yl ester
  • Benzoic acid, 3,4,5-trihydroxy-, 6,7-dihydro-1,3,12,13,16,17,18,23,25-nonahydroxy-9-oxo-6-(3,4,5-trihydroxyphenyl)-9H-4,7:20,26-dimethano-10,14-metheno-20H,26H-tribenzo[e,h,l][1,4,10,14]tetraoxacycloeicosin-27-yl ester, [6R-(6R*,7R*,20R*,26R*,27R*)]-
  • 9H-4,7:20,26-Dimethano-10,14-metheno-20H,26H-tribenzo[e,h,l][1,4,10,14]tetraoxacycloeicosin, benzoic acid deriv.
  • Samarangenin B