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1alpha,2alpha-Epoxy-17beta-hydroxyazadiradione

PubChem CID
636665
Structure
1alpha,2alpha-Epoxy-17beta-hydroxyazadiradione_small.png
1alpha,2alpha-Epoxy-17beta-hydroxyazadiradione_3D_Structure.png
Molecular Formula
Synonyms
  • 1alpha,2alpha-Epoxy-17beta-hydroxyazadiradione
  • [(1R,2R,3R,5R,8R,10R,11R,15S,16R)-15-(furan-3-yl)-15-hydroxy-2,7,7,11,16-pentamethyl-6,14-dioxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-12-en-10-yl] acetate
Molecular Weight
482.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-01-25
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1alpha,2alpha-Epoxy-17beta-hydroxyazadiradione.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,2R,3R,5R,8R,10R,11R,15S,16R)-15-(furan-3-yl)-15-hydroxy-2,7,7,11,16-pentamethyl-6,14-dioxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-12-en-10-yl] acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C28H34O7/c1-14(29)34-20-12-17-24(2,3)22(31)21-23(35-21)27(17,6)16-7-9-25(4)18(26(16,20)5)11-19(30)28(25,32)15-8-10-33-13-15/h8,10-11,13,16-17,20-21,23,32H,7,9,12H2,1-6H3/t16-,17-,20+,21-,23-,25+,26+,27+,28-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

HEXOJOUVBWMVKD-NYRHLYKRSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C4=CC(=O)[C@]([C@@]4(CC3)C)(C5=COC=C5)O)C)([C@@H]6[C@@H](O6)C(=O)C2(C)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C28H34O7
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 Nikkaji Number

2.4 Synonyms

2.4.1 MeSH Entry Terms

1alpha,2alpha-epoxy-17beta-hydroxyazadiradione

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
482.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
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
482.23045342 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
482.23045342 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
106 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
1060
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

1D NMR Spectra

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 NLM Curated PubMed Citations

7.3 Springer Nature References

7.4 Chemical Co-Occurrences in Literature

8 Taxonomy

9 Classification

9.1 MeSH Tree

10 Information Sources

CONTENTS