F-en-Raxgg
PubChem CID
190853
Structure
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
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
(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)
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)
HCDDAJCHPRFUKB-YFFWWRDVSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
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)
C62H102O32
Computed by PubChem 2.1 (PubChem release 2021.05.07)
156857-31-7
- 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
- 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)
Property Name
Property Value
Reference
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks 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.html3-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