Cas no 214056-88-9 ((1beta,3beta,23S,25R)-23-(beta-D-glucopyranosyloxy)-3-hydroxyspirost-5-en-1-yl beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-3,4,6-tri-O-acetyl-beta-D-galactopyranoside)

(1beta,3beta,23S,25R)-23-(beta-D-glucopyranosyloxy)-3-hydroxyspirost-5-en-1-yl beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-3,4,6-tri-O-acetyl-beta-D-galactopyranoside structure
214056-88-9 structure
Product Name:(1beta,3beta,23S,25R)-23-(beta-D-glucopyranosyloxy)-3-hydroxyspirost-5-en-1-yl beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-3,4,6-tri-O-acetyl-beta-D-galactopyranoside
CAS No:214056-88-9
MF:C57H88O27
MW:1205.2924413681
CID:1400961
PubChem ID:154169
Update Time:2024-03-01

(1beta,3beta,23S,25R)-23-(beta-D-glucopyranosyloxy)-3-hydroxyspirost-5-en-1-yl beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-3,4,6-tri-O-acetyl-beta-D-galactopyranoside Chemical and Physical Properties

Names and Identifiers

    • LogP
    • (1beta,3beta,23S,25R)-23-(beta-D-glucopyranosyloxy)-3-hydroxyspirost-5-en-1-yl beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-m
    • (1beta,3beta,23S,25R)-23-(beta-D-glucopyranosyloxy)-3-hydroxyspirost-5-en-1-yl beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-3,4,6-tri-O-acetyl-beta-D-galactopyranoside
    • β-D-Galactopyranoside, (1β,3β,23S,25R)-23-(β-D-glucopyranosyloxy)-3-hydroxyspirost-5-en-1-yl O-β-D-glucopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-, 3,4,6-triacetate (9CI)
    • (-)-Aculeoside B
    • CHEMBL504592
    • Aculeoside B
    • 214056-88-9
    • beta-D-Galactopyranoside, (1beta,3beta,23S,25R)-23-(beta-D-glucopyranosyloxy)-3-hydroxyspirost-5-en-1-yl O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-, 3,4,6-triacetate
    • Inchi： 1S/C57H88O27/c1-21-13-37(81-51-44(69)42(67)40(65)33(17-58)77-51)57(73-19-21)22(2)38-32(84-57)16-31-29-10-9-27-14-28(63)15-36(56(27,8)30(29)11-12-55(31,38)7)80-54-50(49(76-26(6)62)47(75-25(5)61)35(79-54)20-72-24(4)60)83-53-46(71)48(39(64)23(3)74-53)82-52-45(70)43(68)41(66)34(18-59)78-52/h9,21-23,28-54,58-59,63-71H,10-20H2,1-8H3/t21-,22+,23+,28-,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+/m1/s1
    • InChI Key： YWDANXPOTPLHIH-IWCGVCDDSA-N
    • SMILES： O1[C@]2([C@H](C[C@@H](C)CO2)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)[C@@H](C)[C@H]2[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@H](C[C@H]([C@]4(C)[C@H]3CC[C@@]12C)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](COC(C)=O)O1)OC(C)=O)OC(C)=O)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O

Computed Properties

  • Exact Mass: 1204.55129753g/mol
  • Monoisotopic Mass: 1204.55129753g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 11
  • Hydrogen Bond Acceptor Count: 27
  • Heavy Atom Count: 84
  • Rotatable Bond Count: 17
  • Complexity: 2370
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 33
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -1
  • Topological Polar Surface Area: 394?2

(1beta,3beta,23S,25R)-23-(beta-D-glucopyranosyloxy)-3-hydroxyspirost-5-en-1-yl beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-3,4,6-tri-O-acetyl-beta-D-galactopyranoside Related Literature

Related Categories

214056-88-9 ((1beta,3beta,23S,25R)-23-(beta-D-glucopyranosyloxy)-3-hydroxyspirost-5-en-1-yl beta-D-glucopyranosyl-(1->3)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-3,4,6-tri-O-acetyl-beta-D-galactopyranoside) Related Products

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