Avicin D

CAS Registry Number®

197787-20-5
No image available.

CAS Name

Avicin D

Molecular Formula

C98H155NO46

Molecular Mass

2083.26

Cite this Page

Avicin D.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=197787-20-5 (retrieved 2024-09-19) (CAS RN: 197787-20-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C98H155NO46/c1-16-93(11,127)26-18-20-45(34-101)81(125)139-75-41(4)132-87(73(122)69(75)118)145-94(12,17-2)27-19-21-44(33-100)80(124)137-57-32-98(90(126)144-89-79(68(117)62(111)50(36-103)135-89)143-86-74(123)77(141-85-72(121)66(115)61(110)49(35-102)133-85)76(42(5)131-86)140-84-71(120)63(112)51(37-104)134-84)47(30-91(57,7)8)46-22-23-54-95(13)28-25-56(92(9,10)53(95)24-29-96(54,14)97(46,15)31-55(98)107)138-82-58(99-43(6)105)65(114)64(113)52(136-82)39-129-88-78(67(116)59(108)40(3)130-88)142-83-70(119)60(109)48(106)38-128-83/h16-17,20-22,40-42,47-79,82-89,100-104,106-123,127H,1-2,18-19,23-39H2,3-15H3,(H,99,105)/b44-21+,45-20+/t40-,41-,42+,47+,48-,49-,50-,51+,52-,53+,54-,55-,56+,57+,58-,59+,60+,61-,62-,63+,64-,65-,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+,78-,79-,82+,83+,84+,85+,86+,87+,88-,89+,93+,94+,95+,96-,97-,98-/m1/s1

InChIKey

InChIKey=HKEDBKXRDHFCFB-LUAQNYIXSA-N

SMILES

C(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H](C)O2)[C@@H](O)[C@H](O)[C@@H](CO)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)(C)[C@@H](O[C@H]%10[C@H](NC(C)=O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]%11[C@H](O[C@H]%12[C@H](O)[C@@H](O)[C@H](O)CO%12)[C@@H](O)[C@@H](O)[C@@H](C)O%11)O%10)CC9)[H])[H])(CC(C)(C)[C@@H](OC(/C(=C/CC[C@@](O[C@H]%13[C@H](O)[C@@H](O)[C@H](OC(/C(=C/CC[C@@](C=C)(C)O)/CO)=O)[C@@H](C)O%13)(C=C)C)/CO)=O)C6)[H]

Canonical SMILES

O=C(OC1C(O)C(O)C(OC1C)OC(C=C)(C)CCC=C(C(=O)OC2CC3(C(=O)OC4OC(CO)C(O)C(O)C4OC5OC(C)C(OC6OC(CO)C(O)C6O)C(OC7OC(CO)C(O)C(O)C7O)C5O)C(O)CC8(C(=CCC9C%10(C)CCC(OC%11OC(COC%12OC(C)C(O)C(O)C%12OC%13OCC(O)C(O)C%13O)C(O)C(O)C%11NC(=O)C)C(C)(C)C%10CCC98C)C3CC2(C)C)C)CO)C(=CCCC(O)(C=C)C)CO

Other Names for this Substance

  • Olean-12-en-28-oic acid, 21-[[(2E,6R)-6-[[6-deoxy-4-O-[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methyl-1-oxo-2,7-octadien-1-yl]-β-D-glucopyranosyl]oxy]-2-(hydroxymethyl)-6-methyl-1-oxo-2,7-octadien-1-yl]oxy]-16-hydroxy-3-[[O-β-D-xylopyranosyl-(1→2)-O-6-deoxy-β-D-galactopyranosyl-(1→6)-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]oxy]-, O-α-L-arabinofuranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→3)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-β-D-glucopyranosyl ester, (3β,16α,21β)-
  • Olean-12-en-28-oic acid, 21-[[(2E,6R)-6-[[6-deoxy-4-O-[(2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methyl-1-oxo-2,7-octadienyl]-β-D-glucopyranosyl]oxy]-2-(hydroxymethyl)-6-methyl-1-oxo-2,7-octadienyl]oxy]-16-hydroxy-3-[[O-β-D-xylopyranosyl-(1→2)-O-6-deoxy-β-D-galactopyranosyl-(1→6)-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]oxy]-, O-α-L-arabinofuranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→3)]-O-6-deoxy-α-L-mannopyranosyl-(1→2)-β-D-glucopyranosyl ester, (3β,16α,21β)-
  • Elliptoside E
  • Avicin D