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5alpha-Spirostan-23-one, (22S,25R)-

PubChem CID
620929
Structure
5alpha-Spirostan-23-one, (22S,25R)-_small.png
Molecular Formula
Synonyms
  • Spirostan-23-one #
  • BHICHSYVWQOAKP-UHFFFAOYSA-N
  • 5.alpha.-Spirostan-23-one, (22S,25R)-
Molecular Weight
414.6 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
5alpha-Spirostan-23-one, (22S,25R)-.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

5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3'-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C27H42O3/c1-16-13-23(28)27(29-15-16)17(2)24-22(30-27)14-21-19-9-8-18-7-5-6-11-25(18,3)20(19)10-12-26(21,24)4/h16-22,24H,5-15H2,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

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

2.1.4 SMILES

CC1CC(=O)C2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCCC6)C)C)C)OC1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C27H42O3
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
414.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
7.2
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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
414.31339520 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
414.31339520 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
35.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
734
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
11
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
View All
NIST Number
49648
Library
Main library
Total Peaks
150
m/z Top Peak
257
m/z 2nd Highest
55
m/z 3rd Highest
56
Thumbnail
Thumbnail
2 of 3
View All
Source of Spectrum
O-3-1208-13
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. 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
    5.alpha.-Spirostan-23-one, (22S,25R)-
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    5.alpha.-Spirostan-23-one, (22S,25R)-
    https://spectrabase.com/spectrum/rVYCzIQX6G
    5.alpha.-Spirostan-23-one, (22S,25R)-
    https://spectrabase.com/spectrum/2ftA6tXNjDP
  3. PubChem
CONTENTS