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F-en-Raxgg

PubChem CID
190853
Structure
F-en-Raxgg_small.png
Molecular Formula
Synonyms
  • 156857-31-7
  • F-en-Raxgg
  • 3-Hydroxy-22-methoxy-26-O-glucopyranosyloxy-furost-25(27)-en-2-one-3-O-(O-rhamnopyranosyl-(1-2)-O-(O-arabinopyranosyl-(1-2)-O-(xylopyranosyl-(1-3))-glucopyranosyl-(1-4))galactopyranoside)
  • 3beta-Hydroxy-22alpha-methoxy-26-O-beta-D-glucopyranosyloxy-5alpha-furost-25(27)-en-2-one-3-O-(O-alpha-L-rhamnopyranosyl(1-2)-O-(O-alpha-L-arabinopyranosyl(1-2)-O-(beta-D-xylopyranosyl(1-3))-beta-D-glucopyranosyl(1-4))-beta-D-galactopyranoside)
Molecular Weight
1359.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-09
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
F-en-Raxgg.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2S,4S,6R,7S,8R,9S,12S,13S,16R,18S)-16-[(2S,3R,4S,5S,6R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-15-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C62H102O32/c1-22(19-82-54-47(78)44(75)41(72)34(16-63)87-54)9-12-62(81-6)23(2)37-33(94-62)14-28-26-8-7-25-13-32(29(66)15-61(25,5)27(26)10-11-60(28,37)4)86-58-52(92-57-48(79)43(74)38(69)24(3)85-57)49(80)50(36(18-65)89-58)90-59-53(93-56-46(77)40(71)31(68)21-84-56)51(42(73)35(17-64)88-59)91-55-45(76)39(70)30(67)20-83-55/h22-28,30-59,63-65,67-80H,7-21H2,1-6H3/t22-,23+,24+,25+,26-,27+,28+,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+,58-,59+,60+,61+,62-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

HCDDAJCHPRFUKB-YFFWWRDVSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC(=O)[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C62H102O32
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

156857-31-7

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 3-hydroxy-22-methoxy-26-O-glucopyranosyloxy-furost-25(27)-en-2-one-3-O-(O-rhamnopyranosyl-(1-2)-O-(O-arabinopyranosyl-(1-2)-O-(xylopyranosyl-(1-3))-glucopyranosyl-(1-4))galactopyranoside)
  • 3beta-hydroxy-22alpha-methoxy-26-O-beta-D-glucopyranosyloxy-5alpha-furost-25(27)-en-2-one-3-O-(O-alpha-L-rhamnopyranosyl(1-2)-O-(O-alpha-L-arabinopyranosyl(1-2)-O-(beta-D-xylopyranosyl(1-3))-beta-D-glucopyranosyl(1-4))-beta-D-galactopyranoside)
  • F-en-RAXGG

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1359.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-4.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
32
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
20
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1358.6354211 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1358.6354211 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
490Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
94
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2500
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
40
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

7 Classification

7.1 MeSH Tree

7.2 ChemIDplus

8 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. PubChem
  3. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
    3-hydroxy-22-methoxy-26-O-glucopyranosyloxy-furost-25(27)-en-2-one-3-O-(O-rhamnopyranosyl-(1-2)-O-(O-arabinopyranosyl-(1-2)-O-(xylopyranosyl-(1-3))-glucopyranosyl-(1-4))galactopyranoside)
    https://www.ncbi.nlm.nih.gov/mesh/67088991
CONTENTS