(3β,4α,16α)-28-[(O-β-D-Glucopyranosyl-(1→3)-O-[O-β-D-xylopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→2)]-4-O-acetyl-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid

CAS Registry Number®

299184-64-8

CAS Name

(3β,4α,16α)-28-[(O-β-D-Glucopyranosyl-(1→3)-O-[O-β-D-xylopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→2)]-4-O-acetyl-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid

Molecular Formula

C72H112O38

Molecular Mass

1585.64

Cite this Page

(3β,4α,16α)-28-[(O-β-D-Glucopyranosyl-(1→3)-O-[O-β-D-xylopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→2)]-4-O-acetyl-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=299184-64-8 (retrieved 2024-11-26) (CAS RN: 299184-64-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C72H112O38/c1-25-51(104-59-45(87)38(80)30(77)22-96-59)44(86)49(91)61(98-25)109-57-55(107-62-47(89)42(84)40(82)32(20-73)101-62)52(100-27(3)76)26(2)99-64(57)110-66(95)72-17-16-67(4,5)18-29(72)28-10-11-35-68(6)14-13-37(69(7,24-75)34(68)12-15-70(35,8)71(28,9)19-36(72)79)103-65-56(108-63-48(90)43(85)41(83)33(21-74)102-63)53(50(92)54(106-65)58(93)94)105-60-46(88)39(81)31(78)23-97-60/h10,24-26,29-57,59-65,73-74,77-92H,11-23H2,1-9H3,(H,93,94)/t25-,26+,29-,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56+,57+,59-,60-,61-,62-,63-,64-,65+,68-,69-,70+,71+,72+/m0/s1

InChIKey

InChIKey=OWVXRCQFFFWXGZ-WTQJZAGDSA-N

SMILES

C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@H](C)O2)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](OC(C)=O)[C@@H](C)O1)(=O)[C@]56[C@](C=7[C@@](C)(C[C@H]5O)[C@@]8(C)[C@](CC7)([C@]9(C)[C@@](CC8)([C@@](C=O)(C)[C@@H](O[C@H]%10[C@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O)[C@H]%11O)[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@H](O)CO%12)[C@H](O)[C@@H](C(O)=O)O%10)CC9)[H])[H])(CC(C)(C)CC6)[H]

Canonical SMILES

O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC(=O)C)C(OC%10OC(CO)C(O)C(O)C%10O)C9OC%11OC(C)C(OC%12OCC(O)C(O)C%12O)C(O)C%11O)C(O)CC76C

Other Names for this Substance

  • β-D-Glucopyranosiduronic acid, (3β,4α,16α)-28-[(O-β-D-glucopyranosyl-(1→3)-O-[O-β-D-xylopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→2)]-4-O-acetyl-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-
  • (3β,4α,16α)-28-[(O-β-D-Glucopyranosyl-(1→3)-O-[O-β-D-xylopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→2)]-4-O-acetyl-6-deoxy-β-D-galactopyranosyl)oxy]-16-hydroxy-23,28-dioxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranosiduronic acid
  • Sinocrassuloside XI
  • Sinocrassuloside 11

CAS INSIGHTSTM
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