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3beta-Acetoxyfern-9(11)-en-19-one

PubChem CID
44557221
Structure
3beta-Acetoxyfern-9(11)-en-19-one_small.png
3beta-Acetoxyfern-9(11)-en-19-one_3D_Structure.png
Molecular Formula
Synonyms
  • 3beta-acetoxyfern-9(11)-en-19-one
  • [(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-1-oxo-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate
  • ((3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-1-oxo-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-2H-cyclopenta(a)chrysen-9-yl) acetate
  • CHEBI:201003
Molecular Weight
482.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2010-01-25
  • Modify:
    2025-01-18
Description
3beta-acetoxyfern-9(11)-en-19-one is a triterpenoid.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3beta-Acetoxyfern-9(11)-en-19-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-1-oxo-3-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,13,13b-dodecahydro-2H-cyclopenta[a]chrysen-9-yl] acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C32H50O3/c1-19(2)23-18-24(34)27-30(23,7)16-17-31(8)22-10-11-25-28(4,5)26(35-20(3)33)13-14-29(25,6)21(22)12-15-32(27,31)9/h12,19,22-23,25-27H,10-11,13-18H2,1-9H3/t22-,23+,25-,26-,27+,29+,30+,31+,32-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

JSANFJCENIDTSC-XSPVRDDTSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(C)[C@H]1CC(=O)[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C32H50O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Metabolomics Workbench ID

2.3.3 Nikkaji Number

2.3.4 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

3beta-acetoxyfern-9(11)-en-19-one

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
482.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
482.37599545 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
482.37599545 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
43.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
960
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
9
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)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 13C NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Chemical Co-Occurrences in Literature

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
  2. Japan Chemical Substance Dictionary (Nikkaji)
  3. Metabolomics Workbench
  4. SpectraBase
    3-BETA-ACETOXYFERN-9-(11)-EN-19-ONE
    https://spectrabase.com/spectrum/2D3Jew66pi3
  5. Wikidata
    3β-acetoxyfern-9(11)-en-19-one
    https://www.wikidata.org/wiki/Q77280895
  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
    3beta-acetoxyfern-9(11)-en-19-one
    https://www.ncbi.nlm.nih.gov/mesh/67545127
  8. 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
    The Natural Products Atlas Classification
    https://www.npatlas.org/
  9. 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/
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS