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16-O-Acetyldarutigenol

PubChem CID
44607100
Structure
16-O-Acetyldarutigenol_small.png
16-O-Acetyldarutigenol_3D_Structure.png
Molecular Formula
Synonyms
  • 16-O-Acetyldarutigenol
  • 1188282-01-0
  • 16-O-Acetyldarutigel
  • [(2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate
  • DTXSID901101313
Molecular Weight
364.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2010-02-08
  • Modify:
    2024-12-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
16-O-Acetyldarutigenol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C22H36O4/c1-14(23)26-13-19(25)21(4)10-8-16-15(12-21)6-7-17-20(2,3)18(24)9-11-22(16,17)5/h12,16-19,24-25H,6-11,13H2,1-5H3/t16-,17-,18-,19+,21+,22+/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

INQYJHPSJRFCLW-MGNVCTHBSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC(=O)OC[C@@H]([C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C22H36O4
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
364.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.8
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
364.26135963 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
364.26135963 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
66.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
595
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
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 2021.10.14)

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 Chemical Vendors

7 Literature

7.1 Chemical Co-Occurrences in Literature

8 Taxonomy

9 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/
    (2R)-2-[(2S,4aR,4bS,7R,8aS)-2,3,4,4a,4b,5,6,7,8,8a,9,10-Ddodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl]-2-hydroxyethyl acetate
    https://commonchemistry.cas.org/detail?cas_rn=1188282-01-0
  2. EPA DSSTox
    (2R)-2-[(2S,4aR,4bS,7R,8aS)-2,3,4,4a,4b,5,6,7,8,8a,9,10-Ddodecahydro-7-hydroxy-2,4b,8,8-tetramethyl-2-phenanthrenyl]-2-hydroxyethyl acetate
    https://comptox.epa.gov/dashboard/DTXSID901101313
  3. Natural Product Activity and Species Source (NPASS)
  4. SpectraBase
    16-O-AETYLDARUTIGENOL;ENT-16-ACETOXY-8-(14)-PIMARENE-3-BETA,15-(S)-DIOL
    https://spectrabase.com/spectrum/48Vw0fmcEaq
  5. PubChem
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