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Simplicildone H

PubChem CID
139590886
Structure
Simplicildone H_small.png
Simplicildone H_3D_Structure.png
Molecular Formula
Synonyms
  • Simplicildone H
  • 10-[(3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepin-10-yl)methoxymethyl]-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
  • 10-((3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo(b)(1,4)benzodioxepin-10-yl)methoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo(b)(1,4)benzodioxepin-6-one
  • CHEBI:215232
Molecular Weight
614.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-11-04
  • Modify:
    2025-01-11
Description
Simplicildone H is a carbonyl compound.
Simplicildone H has been reported in Simplicillium with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Simplicildone H.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

10-[(3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepin-10-yl)methoxymethyl]-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C34H30O11/c1-13-7-23(37)19(31-25(13)33(39)44-29-17(5)21(35)9-15(3)27(29)42-31)11-41-12-20-24(38)8-14(2)26-32(20)43-28-16(4)10-22(36)18(6)30(28)45-34(26)40/h7-10,35-38H,11-12H2,1-6H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

CTCUQIRJRPJRDU-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)O)C)COCC4=C(C=C(C5=C4OC6=C(C(=C(C=C6C)O)C)OC5=O)C)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C34H30O11
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 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
614.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
614.17881177 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
614.17881177 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
161 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
45
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1000
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
0
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 2019.06.18)

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