β-D-Glucopyranosyl (3β,22α)-3,22-dihydroxyurs-12-en-28-oate

CAS Registry Number®

1268632-61-6

CAS Name

β-D-Glucopyranosyl (3β,22α)-3,22-dihydroxyurs-12-en-28-oate

Molecular Formula

C36H58O9

Molecular Mass

634.84

Cite this Page

β-D-Glucopyranosyl (3β,22α)-3,22-dihydroxyurs-12-en-28-oate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1268632-61-6 (retrieved 2024-11-22) (CAS RN: 1268632-61-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C36H58O9/c1-18-16-25(39)36(31(43)45-30-29(42)28(41)27(40)21(17-37)44-30)15-14-34(6)20(26(36)19(18)2)8-9-23-33(5)12-11-24(38)32(3,4)22(33)10-13-35(23,34)7/h8,18-19,21-30,37-42H,9-17H2,1-7H3/t18-,19+,21-,22+,23-,24+,25+,26+,27-,28+,29-,30+,33+,34-,35-,36-/m1/s1

InChIKey

InChIKey=OZXWCKDLDCHGLN-ZNUSNMFFSA-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)CC6)[H])[H])([C@@H](C)[C@H](C)C[C@@H]3O)[H]

Canonical SMILES

O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC4(C(=CCC5C6(C)CCC(O)C(C)(C)C6CCC54C)C3C(C)C(C)CC2O)C

Other Names for this Substance

  • Urs-12-en-28-oic acid, 3,22-dihydroxy-, β-D-glucopyranosyl ester, (3β,22α)-
  • β-D-Glucopyranosyl (3β,22α)-3,22-dihydroxyurs-12-en-28-oate

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