(2α,3β)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid

CAS Registry Number®

182682-95-7

CAS Name

(2α,3β)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid

Molecular Formula

C37H52O7

Molecular Mass

608.80

Cite this Page

(2α,3β)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=182682-95-7 (retrieved 2024-11-22) (CAS RN: 182682-95-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C37H52O7/c1-20(2)22-12-15-37(32(42)43)17-16-35(6)23(29(22)37)9-11-28-34(5)19-26(44-31(41)21-8-10-24(38)25(39)18-21)30(40)33(3,4)27(34)13-14-36(28,35)7/h8,10,18,22-23,26-30,38-40H,1,9,11-17,19H2,2-7H3,(H,42,43)/t22-,23+,26+,27-,28+,29+,30-,34-,35+,36+,37-/m0/s1

InChIKey

InChIKey=MKDOBXUKRMFQNI-JFJOLGLVSA-N

SMILES

C(O)(=O)[C@]12[C@@]([C@@]3([C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](O)[C@H](OC(=O)C6=CC(O)=C(O)C=C6)C5)[H])[H])[H])([C@H](C(C)=C)CC2)[H]

Canonical SMILES

O=C(OC1CC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C(C)(C)C1O)C6=CC=C(O)C(O)=C6

Other Names for this Substance

  • Lup-20(29)-en-28-oic acid, 2-[(3,4-dihydroxybenzoyl)oxy]-3-hydroxy-, (2α,3β)-
  • (2α,3β)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid
  • 2-O-Protocatechuoylalphitolic acid
  • 2-O-(3,4-Dihydroxybenzoyl)alphitolic acid

CAS INSIGHTSTM
Targeted protein degrader structure, illustration