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2-(2-Nitrophenyl)cholestane

PubChem CID
635421
Structure
2-(2-Nitrophenyl)cholestane_small.png
Molecular Formula
Synonyms
  • 2-(2-Nitrophenyl)cholestane #
  • HWEUNKBVYZCMAI-UHFFFAOYSA-N
Molecular Weight
493.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-28
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(2-Nitrophenyl)cholestane.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

10,13-dimethyl-17-(6-methylheptan-2-yl)-2-(2-nitrophenyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C33H51NO2/c1-22(2)9-8-10-23(3)28-17-18-29-27-16-15-25-14-13-24(26-11-6-7-12-31(26)34(35)36)21-33(25,5)30(27)19-20-32(28,29)4/h6-7,11-12,22-25,27-30H,8-10,13-21H2,1-5H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

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

2.1.4 SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CC(CC4)C5=CC=CC=C5[N+](=O)[O-])C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C33H51NO2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
493.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
12.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
493.391979870 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
493.391979870 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
45.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
774
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
9
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 3
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NIST Number
210860
Library
Main library
Total Peaks
360
m/z Top Peak
476
m/z 2nd Highest
43
m/z 3rd Highest
55
Thumbnail
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2 of 3
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Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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6 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
    Cholestane, 2-(2-nitrophenyl)-
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    17-(1,5-DIMETHYLHEXYL)-10,13-DIMETHYL-2-(2-NITROPHENYL)HEXADECAHYDROCYCLOPENTA[a]PHENANTHRENE
    https://spectrabase.com/spectrum/3qu1yrkAo4t
    17-(1,5-Dimethylhexyl)-10,13-dimethyl-2-(2-nitrophenyl)hexadecahydrocyclopenta[a]phenanthrene
    https://spectrabase.com/spectrum/9z7G5VmJ66O
  3. PubChem
CONTENTS