Pharmakon1600-01701028
PubChem CID
6708812
Structure
Molecular Formula
Synonyms
- SR-05000001827
- Spectrum_000402
- SpecPlus_000931
- Spectrum2_001824
- Spectrum3_001759
Molecular Weight
360.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-06-05
- Modify:2025-01-18
Chemical Structure Depiction
(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14?,15?,18?,19-,20-,21-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
MFYSYFVPBJMHGN-BDQMTFAOSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C[C@]12CCC(=O)C=C1CCC3C2C(=O)C[C@]4(C3CC[C@@]4(C(=O)CO)O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C21H28O5
Computed by PubChem 2.1 (PubChem release 2021.05.07)
53-06-5
- SR-05000001827
- Spectrum_000402
- SpecPlus_000931
- Spectrum2_001824
- Spectrum3_001759
- Spectrum4_001780
- Spectrum5_000399
- BSPBio_003498
- KBioGR_002300
- KBioSS_000882
- DivK1c_007027
- SPECTRUM1701028
- SPBio_001867
- MEGxm0_000468
- SCHEMBL10089738
- ACon1_002151
- KBio1_001971
- KBio2_000882
- KBio2_003450
- KBio2_006018
- KBio3_002718
- HMS3371J02
- HMS3394A21
- Pharmakon1600-01701028
- CCG-39608
- NSC759565
- NSC-759565
- SDCCGMLS-0066928.P001
- NCGC00178031-01
- NCGC00178031-02
- SBI-0052694.P002
- AB00053197_02
- AA-504/07224047
- SR-05000001827-1
- SR-05000001827-2
- SR-05000001827-3
- BRD-A62731508-001-02-5
- BRD-A62731508-001-03-3
- BRD-A62731508-001-04-1
- BRD-A62731508-001-05-8
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
360.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
1.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
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
360.19367399 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
360.19367399 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
91.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
724
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
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
3
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)
Accession ID
Authors
Nogawa T, Okano A, CSRS, RIKEN
Instrument
ABSciex API3200 LC/MS system
Instrument Type
LC-ESI-QQQ
MS Level
MS
Ionization Mode
POSITIVE
Precursor Adduct
[M+H]+
Top 5 Peaks
361.3 999
361.2 962
361 910
360.8 895
360.9 890
License
CC BY
Accession ID
Authors
Nogawa T, Okano A, CSRS, RIKEN
Instrument
Agilent 6410 Triple Quadrupole LC/MS system
Instrument Type
LC-ESI-QQQ
MS Level
MS2
Ionization Mode
POSITIVE
Precursor Adduct
[M+H]+
Top 5 Peaks
361.3 99
361.2 96
361.4 91
361.1 83
361.5 71
License
CC BY
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Cortisone (annotation moved to)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=MFYSYFVPBJMHGN-BDQMTFAOSA-N
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- MassBank Europe
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- SpectraBasePregn-4-ene-3,11,20-trione, 17,21-dihydroxy-https://spectrabase.com/spectrum/3gzbxKzvqqyPregn-4-ene-3,11,20-trione, 17,21-dihydroxy-https://spectrabase.com/spectrum/HOBOvy9pbIN
- PubChem
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403643586https://pubchem.ncbi.nlm.nih.gov/substance/403643586
- NCBI
CONTENTS