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4a,6a-Dimethyloctadecahydrochrysene

PubChem CID
565329
Structure
4a,6a-Dimethyloctadecahydrochrysene_small.png
Molecular Formula
Synonyms
  • PAROYZQTQBHSLM-UHFFFAOYSA-N
  • 4a,6a-Dimethyloctadecahydrochrysene #
  • D-Homoandrostane, (5.alpha.,13.alpha.)-
Molecular Weight
274.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4a,6a-Dimethyloctadecahydrochrysene.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

10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C20H34/c1-19-12-5-4-8-17(19)16-10-9-15-7-3-6-13-20(15,2)18(16)11-14-19/h15-18H,3-14H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

PAROYZQTQBHSLM-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC12CCCCC1C3CCC4CCCCC4(C3CC2)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C20H34
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
274.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
8.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
274.266051085 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
274.266051085 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
372
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
6
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 GC-MS

1 of 4
View All
NIST Number
47918
Library
Main library
Total Peaks
75
m/z Top Peak
95
m/z 2nd Highest
55
m/z 3rd Highest
69
Thumbnail
Thumbnail
2 of 4
View All
NIST Number
47917
Library
Main library
Total Peaks
60
m/z Top Peak
274
m/z 2nd Highest
217
m/z 3rd Highest
259
Thumbnail
Thumbnail

6 Patents

6.1 WIPO PATENTSCOPE

7 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    D-Homoandrostane, (5.alpha.,13.alpha.)-
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    D-Homoandrostane, (5.alpha.,13.alpha.)-
    https://spectrabase.com/spectrum/AzyVOjShUsi
    D-Homoandrostane, (5.alpha.,13.alpha.)-
    https://spectrabase.com/spectrum/K7uqxutmMyF
  3. PubChem
  4. PATENTSCOPE (WIPO)
CONTENTS