Cas no 156317-51-0 ((2S,3S,4S,5R,6R)-6-[[(3S,4R,4Ar,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid)

(2S,3S,4S,5R,6R)-6-[[(3S,4R,4Ar,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid structure
156317-51-0 structure
Product Name:(2S,3S,4S,5R,6R)-6-[[(3S,4R,4Ar,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CAS No:156317-51-0
MF:C58H92O26
MW:1205.33550167084
CID:196066
Update Time:2024-03-01

(2S,3S,4S,5R,6R)-6-[[(3S,4R,4Ar,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • b-D-Glucopyranosiduronic acid, (3b,4a,16a,22a)-16,23,28-trihydroxy-22-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-ylO-b
    • 2)-a-L-arabinopyranosyl-(1&reg
    • 3)]- (9CI)
    • b-D-Glucopyranosiduronic acid, (3b,4a,16a,22a)-16,23,28-trihydroxy-22-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-ylO-b-D-galactopyranosyl-(1&reg
    • b-D-Glucopyranosiduronic acid, [3b,4a,16a,22a(E)]-16,23,28-trihydroxy-22-[(2-methyl-1-oxo-2-butenyl)oxy]olean-12-en-3-ylO-b-D-galactopyranosyl-(1&reg
    • CamelliasaponinC2
    • Oleanane, b-D-glucopyranosiduronic acid deriv.
    • (2S,3S,4S,5R,6R)-6-[[(3S,4R,4Ar,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-
    • (2S,3S,4S,5R,6R)-6-[[(3S,4R,4Ar,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
    • Inchi: 1S/C58H92O26/c1-9-24(2)48(75)79-34-18-53(3,4)16-26-25-10-11-31-54(5)14-13-33(55(6,22-61)30(54)12-15-56(31,7)57(25,8)17-32(64)58(26,34)23-62)80-52-46(84-50-41(71)39(69)37(67)29(20-60)78-50)43(42(72)44(82-52)47(73)74)81-51-45(35(65)27(63)21-76-51)83-49-40(70)38(68)36(66)28(19-59)77-49/h9-10,26-46,49-52,59-72H,11-23H2,1-8H3,(H,73,74)/b24-9+/t26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,49-,50-,51-,52+,54-,55-,56+,57+,58-/m0/s1
    • InChI Key: KRGSIOSNSSCAMH-QPAGQQEASA-N
    • SMILES: O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@]32C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O2)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](CO)O2)O)O)O)[C@@H]2CC(C)(C)C[C@@H]([C@@]21CO)OC(/C(=C/C)/C)=O

Computed Properties

  • Exact Mass: 1204.588
  • Monoisotopic Mass: 1204.588
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 15
  • Hydrogen Bond Acceptor Count: 26
  • Heavy Atom Count: 84
  • Rotatable Bond Count: 16
  • Complexity: 2410
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 30
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 421

(2S,3S,4S,5R,6R)-6-[[(3S,4R,4Ar,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid Related Literature

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