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Harzianol J

PubChem CID
156582619
Structure
Harzianol J_small.png
Harzianol J_3D_Structure.png
Molecular Formula
Synonyms
  • Harzianol J
  • (1R,4R,5R,8S,9S,11S,14R)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadecane-6,12-dione
  • (1R,4R,5R,8S,9S,11S,14R)-4,8,14,15,15-pentamethyltetracyclo(9.3.1.01,9.05,8)pentadecane-6,12-dione
  • CHEBI:215107
Molecular Weight
302.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Dates
  • Create:
    2021-08-24
  • Modify:
    2025-01-11
Description
Harzianol J is a ketone.
Harzianol J has been reported in Trichoderma atroviride with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Harzianol J.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,4R,5R,8S,9S,11S,14R)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadecane-6,12-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.08.13)

2.1.2 InChI

InChI=1S/C20H30O2/c1-11-6-7-20-12(2)8-14(21)13(18(20,3)4)9-16(20)19(5)10-15(22)17(11)19/h11-13,16-17H,6-10H2,1-5H3/t11-,12-,13-,16+,17+,19+,20-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.08.13)

2.1.3 InChIKey

LAJFFIPLIOGVIR-PKKSIDJUSA-N
Computed by InChI 1.0.6 (PubChem release 2021.08.13)

2.1.4 SMILES

C[C@@H]1CC[C@]23[C@@H](CC(=O)[C@H](C2(C)C)C[C@H]3[C@]4([C@@H]1C(=O)C4)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H30O2
Computed by PubChem 2.1 (PubChem release 2021.08.13)

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 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
302.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
XLogP3-AA
Property Value
4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.08.13)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Exact Mass
Property Value
302.224580195 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
Monoisotopic Mass
Property Value
302.224580195 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
Topological Polar Surface Area
Property Value
34.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
562
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
7
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 2021.08.13)

5 Literature

5.1 Consolidated References

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 ChEBI Ontology

7.2 The Natural Products Atlas Classification

7.3 LOTUS Tree

7.4 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS