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6,18,19-Trihydroxytrachyloban-2-one

PubChem CID
23983652
Structure
6,18,19-Trihydroxytrachyloban-2-one_small.png
Molecular Formula
Synonyms
  • Compound NP-000038
  • MEGxp0_000018
  • ACon0_000578
  • ACon1_000056
  • CHEBI:172335
Molecular Weight
334.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2008-02-20
  • Modify:
    2025-01-18
Description
6,18,19-Trihydroxytrachyloban-2-one is a kaurane diterpenoid.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
6,18,19-Trihydroxytrachyloban-2-one.png

1.2 3D Status

Conformer generation is disallowed since too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-hydroxy-5,5-bis(hydroxymethyl)-9,13-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-7-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C20H30O4/c1-17-4-11(23)5-20(9-21,10-22)16(17)14(24)7-19-6-13-12(3-15(17)19)18(13,2)8-19/h12-16,21-22,24H,3-10H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

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

2.1.4 SMILES

CC12CC(=O)CC(C1C(CC34C2CC5C(C3)C5(C4)C)O)(CO)CO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H30O4
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 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
334.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
334.21440943 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
334.21440943 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
77.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
613
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
8
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 Mass Spectrometry

4.1.1 LC-MS

1 of 3
View All
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+H]+
Precursor m/z
335.222
Instrument
Maxis II HD Q-TOF Bruker
Ionization Mode
positive
Top 5 Peaks

299.200745 100

105.069603 85.42

317.210144 84.51

281.189758 62.13

143.084625 55.68

Thumbnail
Thumbnail
2 of 3
View All
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[M+NH4]+
Precursor m/z
352.248
Instrument
Maxis II HD Q-TOF Bruker
Ionization Mode
positive
Top 5 Peaks

334.236572 100

306.245239 44.87

138.051666 27.41

352.245270 16.26

126.056320 14.52

Thumbnail
Thumbnail

6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChEBI Ontology

8.2 NORMAN Suspect List Exchange Classification

8.3 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS