Olean-12-ene-28,29-dioic acid, 3-[[3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-β-D-glucopyranuronosyl]oxy]-, 28-β-D-glucopyranosyl ester, (3β,20α)-
CAS Registry Number®
CAS Name
Olean-12-ene-28,29-dioic acid, 3-[[3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-β-D-glucopyranuronosyl]oxy]-, 28-β-D-glucopyranosyl ester, (3β,20α)-Molecular Formula
C47H68O22Molecular Mass
985.03Cite this Page
Olean-12-ene-28,29-dioic acid, 3-[[3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-β-D-glucopyranuronosyl]oxy]-, 28-β-D-glucopyranosyl ester, (3β,20α)-. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=354552-06-0 (retrieved ) (CAS RN: 354552-06-0). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C47H68O22/c1-41(2)23-9-12-45(6)24(43(23,4)11-10-25(41)65-36-30(54)31-32(33(66-36)34(55)56)69-47(62,38(59)60)40(67-31)63-19-26(49)50)8-7-20-21-17-42(3,37(57)58)13-15-46(21,16-14-44(20,45)5)39(61)68-35-29(53)28(52)27(51)22(18-48)64-35/h7,21-25,27-33,35-36,40,48,51-54,62H,8-19H2,1-6H3,(H,49,50)(H,55,56)(H,57,58)(H,59,60)/t21-,22+,23-,24+,25-,27+,28-,29+,30+,31+,32-,33-,35-,36+,40-,42+,43-,44+,45+,46-,47-/m0/s1
InChIKey
InChIKey=XRPQKQDVGUZFQR-FHMBDKRWSA-N
SMILES
C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)(C(C)(C)[C@@H](O[C@H]7[C@H](O)[C@@]8([C@@]([C@@H](C(O)=O)O7)(O[C@](C(O)=O)(O)[C@@H](OCC(O)=O)O8)[H])[H])CC6)[H])[H])(C[C@@](C(O)=O)(C)CC3)[H]
Canonical SMILES
O=C(O)COC1OC2C(O)C(OC(C(=O)O)C2OC1(O)C(=O)O)OC3CCC4(C)C5CC=C6C7CC(C(=O)O)(C)CCC7(C(=O)OC8OC(CO)C(O)C(O)C8O)CCC6(C)C5(C)CCC4C3(C)C
Other Names for this Substance
- Olean-12-ene-28,29-dioic acid, 3-[[3,4-O-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxy-1,2-ethanediyl]-β-D-glucopyranuronosyl]oxy]-, 28-β-D-glucopyranosyl ester, (3β,20α)-
- Basellasaponin D
