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Lcariin

PubChem CID
71464344
Structure
Lcariin_small.png
Molecular Formula
Synonyms
  • Lcariin
  • 56692-02-5
  • [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate
  • DTXSID80856108
  • (2S,3R,4S,5R,6R)-2-((5-acetoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-3-(((2S,3R,4R,5S,6S)-3,4,5-triacetoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-7-yl)oxy)-6-(acetoxymethyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
Molecular Weight
1013.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2013-05-31
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Lcariin.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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C49H56O23/c1-21(2)13-18-33-34(69-49-47(68-30(11)57)45(66-28(9)55)42(64-26(7)53)36(70-49)20-60-23(4)50)19-35(62-24(5)51)37-38(58)43(40(71-41(33)37)31-14-16-32(59-12)17-15-31)72-48-46(67-29(10)56)44(65-27(8)54)39(22(3)61-48)63-25(6)52/h13-17,19,22,36,39,42,44-49H,18,20H2,1-12H3/t22-,36+,39-,42+,44+,45-,46+,47+,48-,49+/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

QRFUTUDDVRHMIZ-QPIFRKLPSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)OC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC=C(C)C)C5=CC=C(C=C5)OC)OC(=O)C)OC(=O)C)OC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C49H56O23
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

56692-02-5

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1013.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
23
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
25
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1012.32123803 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1012.32123803 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
283 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
72
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2090
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
10
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 Chemical Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Information Sources

  1. EPA DSSTox
    2-(4-Methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-7-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]-3-[(2,3,4-tri-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)oxy]-4H-1-benzopyran-5-yl acetate
    https://comptox.epa.gov/dashboard/DTXSID80856108
  2. Wikidata
  3. PubChem
CONTENTS