Hexadecanoic acid, 11-[[O-6-deoxy-4-O-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-β-D-glucopyranosyl-(1→4)-O-6-deoxy-2-O-[(2S)-2-methyl-1-oxobutyl]-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→2)-6-deoxy-β-D-glucopyranosyl]oxy]-, intramol. 1,3′′′-ester, (11S)-

CAS Registry Number®

131747-25-6
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CAS Name

Hexadecanoic acid, 11-[[O-6-deoxy-4-O-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-β-D-glucopyranosyl-(1→4)-O-6-deoxy-2-O-[(2S)-2-methyl-1-oxobutyl]-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→2)-6-deoxy-β-D-glucopyranosyl]oxy]-, intramol. 1,3′′′-ester, (11S)-

Molecular Formula

C50H84O21

Molecular Mass

1021.19

Cite this Page

Hexadecanoic acid, 11-[[O-6-deoxy-4-O-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-β-D-glucopyranosyl-(1→4)-O-6-deoxy-2-O-[(2S)-2-methyl-1-oxobutyl]-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→2)-6-deoxy-β-D-glucopyranosyl]oxy]-, intramol. 1,3′′′-ester, (11S)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=131747-25-6 (retrieved 2024-04-26) (CAS RN: 131747-25-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    130-134 °C (decomp)

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C50H84O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h10,26-31,33-44,47-51,53-58H,9,11-24H2,1-8H3/b25-10+/t26-,27+,28+,29-,30-,31+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,47-,48-,49-,50-/m0/s1

InChIKey

InChIKey=DGRGOOVTCYVEDQ-GHYHFUIZSA-N

SMILES

O(C([C@H](CC)C)=O)[C@@H]1[C@]2([C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC(/C(=C/C)/C)=O)[C@@H](C)O3)[C@H](C)O[C@]1(O[C@]4([C@](O[C@]5([C@](O[C@@H](CCCCC)CCCCCCCCCC(=O)O2)(O[C@H](C)[C@@H](O)[C@@H]5O)[H])[H])(O[C@H](CO)[C@@H](O)[C@@H]4O)[H])[H])[H])[H]

Canonical SMILES

O=C(OC1C(O)C(O)C(OC1C)OC2C(OC3OC4C(OC(CO)C(O)C4O)OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC2C3OC(=O)C(C)CC)OC(C)C(O)C5O)C)C(=CC)C

Other Names for this Substance

  • Hexadecanoic acid, 11-[[O-6-deoxy-4-O-[(2E)-2-methyl-1-oxo-2-buten-1-yl]-β-D-glucopyranosyl-(1→4)-O-6-deoxy-2-O-[(2S)-2-methyl-1-oxobutyl]-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→2)-6-deoxy-β-D-glucopyranosyl]oxy]-, intramol. 1,3′′′-ester, (11S)-
  • Hexadecanoic acid, 11-[[O-(E)-6-deoxy-4-O-(2-methyl-1-oxo-2-butenyl)-β-D-glucopyranosyl-(1→4)-O-(S)-6-deoxy-2-O-(2-methyl-1-oxobutyl)-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→2)-6-deoxy-β-D-glucopyranosyl]oxy]-, intramol. 1,3′′′-ester, (S)-
  • Hexadecanoic acid, 11-[[O-6-deoxy-4-O-[(2E)-2-methyl-1-oxo-2-butenyl]-β-D-glucopyranosyl-(1→4)-O-6-deoxy-2-O-[(2S)-2-methyl-1-oxobutyl]-α-L-mannopyranosyl-(1→2)-O-β-D-glucopyranosyl-(1→2)-6-deoxy-β-D-glucopyranosyl]oxy]-, intramol. 1,3′′′-ester, (11S)-
  • 6,10-Methano-2H,8H,12H,25H-dipyrano[3,2-d:3′,2′-g][1,3,6,9,21]pentaoxacyclotetracosin, hexadecanoic acid deriv.
  • Scammonin I

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