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3alpha-acetyloxylanosta-8,24-diene-21-OL

PubChem CID
91567292
Structure
3alpha-acetyloxylanosta-8,24-diene-21-OL_small.png
3alpha-acetyloxylanosta-8,24-diene-21-OL_3D_Structure.png
Molecular Formula
Synonyms
  • 3alpha-acetyloxylanosta-8,24-diene-21-ol
  • [(3R,10S,13R,14R,17R)-17-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
  • ((3R,10S,13R,14R,17R)-17-((2R)-1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-yl) acetate
  • CHEBI:208766
Molecular Weight
484.8 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2015-03-17
  • Modify:
    2025-01-25
Description
3alpha-acetyloxylanosta-8,24-diene-21-OL is a triterpenoid.
3alpha-Acetyloxylanosta-8,24-diene-21-ol has been reported in Fomitopsis pinicola with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3alpha-acetyloxylanosta-8,24-diene-21-OL.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3R,10S,13R,14R,17R)-17-[(2R)-1-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C32H52O3/c1-21(2)10-9-11-23(20-33)24-14-18-32(8)26-12-13-27-29(4,5)28(35-22(3)34)16-17-30(27,6)25(26)15-19-31(24,32)7/h10,23-24,27-28,33H,9,11-20H2,1-8H3/t23-,24+,27?,28+,30+,31+,32-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

HARWQRYVMOWQIV-MUHWKEAKSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC(=CCC[C@@H](CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C32H52O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Metabolomics Workbench ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

3alpha-acetyloxylanosta-8,24-diene-21-ol

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
484.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
8.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
484.39164552 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
484.39164552 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
46.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
892
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
6
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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 Literature

5.1 Consolidated References

5.2 NLM Curated PubMed Citations

5.3 Chemical Co-Occurrences in Literature

6 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

7 Classification

7.1 MeSH Tree

7.2 ChEBI Ontology

7.3 The Natural Products Atlas Classification

7.4 LOTUS Tree

7.5 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEBI
    3alpha-acetyloxylanosta-8,24-diene-21-OL
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:208766
  2. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    3alpha-Acetyloxylanosta-8,24-diene-21-ol
    https://www.wikidata.org/wiki/Q105025018
  3. The Natural Products Atlas
    LICENSE
    The Natural Products Atlas is licensed under a Creative Commons Attribution 4.0 International License.
    https://www.npatlas.org/terms
    3α-acetyloxylanosta-8,24-diene-21-OL
    https://www.npatlas.org/explore/compounds/NPA018244
    The Natural Products Atlas Classification
    https://www.npatlas.org/
  4. Metabolomics Workbench
  5. Wikidata
    3alpha-Acetyloxylanosta-8,24-diene-21-ol
    https://www.wikidata.org/wiki/Q105025018
  6. PubChem
  7. 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
    3alpha-acetyloxylanosta-8,24-diene-21-ol
    https://www.ncbi.nlm.nih.gov/mesh/67534170
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS