Cas no 54848-30-5 (Protogracillin)

Protogracillin structure
Protogracillin structure
Product Name:Protogracillin
CAS No:54848-30-5
MF:C51H84O23
MW:1065.1989
CID:377357
PubChem ID:441892
Update Time:2024-11-03

Protogracillin Chemical and Physical Properties

Names and Identifiers

    • b-D-Glucopyranoside, (3b,22a,25R)-26-(b-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-a-L-mannopyranosyl-(1&reg
    • PROTOGRACILLIN(P)
    • Protogracillin
    • LILIOGLYCOSIDER
    • (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-Hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,1
    • Proto-Gracillin
    • C08908
    • Q27108101
    • CHEMBL2071193
    • DTXSID301317279
    • CHEBI:8590
    • CS-0032600
    • 54848-30-5
    • (3beta,22R,25R)-26-(beta-D-glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranoside
    • HY-N4271
    • MS-31918
    • AKOS040750452
    • (3beta,22alpha,25R)-26-(beta-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-beta-D-glucopyranoside
    • Lilioglycoside R
    • Indioside D
    • Protoneogracillin
    • Furost-5-ene-3,22,26-triol; (3β,22R,25S)-form, 3-O-[α-L-Rhamnopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->3)]-β-D-glucopyranoside], 26-O-β-D-glucopyranoside
    • DA-77169
    • Inchi: 1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1
    • InChI Key: GMCGZPQYTRHQRU-DKWQWWTLSA-N
    • SMILES: O1[C@](C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@@]2([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O2)O[H])O[H])O[H])([C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@]1([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[H])O[H])O[C@@]1([H])[C@@]([H])([C@@]([H])([C@]([H])([C@]([H])(C([H])([H])[H])O1)O[H])O[H])O[H])O[H]

Computed Properties

  • Exact Mass: 1064.54000
  • Monoisotopic Mass: 1064.54033892 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 14
  • Hydrogen Bond Acceptor Count: 23
  • Heavy Atom Count: 74
  • Rotatable Bond Count: 15
  • Complexity: 1920
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 31
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -1.2
  • Topological Polar Surface Area: 366
  • Molecular Weight: 1065.2

Experimental Properties

  • Color/Form: Powder
  • Density: 1.49±0.1 g/cm3 (20 oC 760 Torr),
  • Solubility: Insuluble (8.3E-4 g/L) (25 oC),
  • PSA: 366.29000
  • LogP: -3.00730

Protogracillin Security Information

Protogracillin Pricemore >>

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