Olean-12-ene-28,29-dioic acid, 3-[(2-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-23-hydroxy-, 29-methyl ester, (3β,4α,20β)-

CAS Registry Number®

111199-24-7
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CAS Name

Olean-12-ene-28,29-dioic acid, 3-[(2-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-23-hydroxy-, 29-methyl ester, (3β,4α,20β)-

Molecular Formula

C42H66O15

Molecular Mass

810.96

Cite this Page

Olean-12-ene-28,29-dioic acid, 3-[(2-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-23-hydroxy-, 29-methyl ester, (3β,4α,20β)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=111199-24-7 (retrieved 2024-09-19) (CAS RN: 111199-24-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)56-34-32(28(46)23(45)19-54-34)57-33-31(49)30(48)29(47)24(18-43)55-33/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51)/t22-,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1

InChIKey

InChIKey=CTWMGJMDAUJZDO-CMHRVVLOSA-N

SMILES

C(O)(=O)[C@]12[C@](C=3[C@@](C)(CC1)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)([C@@](CO)(C)[C@@H](O[C@H]6[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)CO6)CC5)[H])[H])(C[C@](C(OC)=O)(C)CC2)[H]

Canonical SMILES

O=C(O)C12CCC(C(=O)OC)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C5CCC4(C)C3(C)CC1

Other Names for this Substance

  • Olean-12-ene-28,29-dioic acid, 3-[(2-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-23-hydroxy-, 29-methyl ester, (3β,4α,20β)-
  • Phytolaccoside D2