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beta-D-Glucopyranoside, (3beta,7beta,9beta,10alpha,16beta)-3-[(3,4-di-O-acetyl-beta-D-xylopyranosyl)oxy]-7-hydroxy-9-methyl-19-norlanosta-5,24-dien-16-yl, 6-acetate

PubChem CID
131751590
Structure
beta-D-Glucopyranoside, (3beta,7beta,9beta,10alpha,16beta)-3-[(3,4-di-O-acetyl-beta-D-xylopyranosyl)oxy]-7-hydroxy-9-methyl-19-norlanosta-5,24-dien-16-yl, 6-acetate_small.png
Molecular Formula
Synonyms
  • Hebevinoside XIV
  • 138995-53-6
  • beta-D-Glucopyranoside, (3beta,7beta,9beta,10alpha,16beta)-3-((3,4-di-O-acetyl-beta-D-xylopyranosyl)oxy)-7-hydroxy-9-methyl-19-norlanosta-5,24-dien-16-yl, 6-acetate
  • beta-D-Glucopyranoside, (3beta,7beta,9beta,10alpha,16beta)-3-[(3,4-di-O-acetyl-beta-D-xylopyranosyl)oxy]-7-hydroxy-9-methyl-19-norlanosta-5,24-dien-16-yl, 6-acetate
  • DTXSID001100906
Molecular Weight
879.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2017-11-22
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
beta-D-Glucopyranoside, (3beta,7beta,9beta,10alpha,16beta)-3-[(3,4-di-O-acetyl-beta-D-xylopyranosyl)oxy]-7-hydroxy-9-methyl-19-norlanosta-5,24-dien-16-yl, 6-acetate.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[6-[[3-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-7-hydroxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C47H74O15/c1-23(2)13-12-14-24(3)35-31(60-43-38(54)37(53)36(52)32(61-43)21-56-25(4)48)20-47(11)41-30(51)19-29-28(45(41,9)17-18-46(35,47)10)15-16-34(44(29,7)8)62-42-39(55)40(59-27(6)50)33(22-57-42)58-26(5)49/h13,19,24,28,30-43,51-55H,12,14-18,20-22H2,1-11H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

HZVGDAABVDIGIT-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(CCC=C(C)C)C1C(CC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(CO5)OC(=O)C)OC(=O)C)O)O)C)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C47H74O15
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 HMDB ID

2.3.4 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
879.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
878.50277165 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
878.50277165 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
217 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
62
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1710
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
19
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 Food Additives and Ingredients

5.1 Associated Foods

6 Pharmacology and Biochemistry

6.1 Human Metabolite Information

6.1.1 Cellular Locations

  • Extracellular
  • Membrane

7 Literature

7.1 Consolidated References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

9 Classification

9.1 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    β-D-Glucopyranoside, (3β,7β,9β,10α,16β)-3-[(3,4-di-O-acetyl-β-D-xylopyranosyl)oxy]-7-hydroxy-9-methyl-19-norlanosta-5,24-dien-16-yl, 6-acetate
    https://commonchemistry.cas.org/detail?cas_rn=138995-53-6
  2. EPA DSSTox
    β-D-Glucopyranoside, (3β,7β,9β,10α,16β)-3-[(3,4-di-O-acetyl-β-D-xylopyranosyl)oxy]-7-hydroxy-9-methyl-19-norlanosta-5,24-dien-16-yl, 6-acetate
    https://comptox.epa.gov/dashboard/DTXSID001100906
  3. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
  4. FooDB
    LICENSE
    FooDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (FooDB) and the original publication.
    https://foodb.ca/about
  5. Wikidata
    beta-D-Glucopyranoside, (3beta,7beta,9beta,10alpha,16beta)-3-[(3,4-di-O-acetyl-beta-D-xylopyranosyl)oxy]-7-hydroxy-9-methyl-19-norlanosta-5,24-dien-16-yl, 6-acetate
    https://www.wikidata.org/wiki/Q105035907
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS