Cholest-5-en-3-yl nitrate
PubChem CID
307253
Structure
Molecular Formula
Synonyms
- 3255-05-8
- Cholest-5-en-3-yl nitrate
- NSC205350
- SCHEMBL15070093
- DTXSID10954287
Molecular Weight
431.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-03-26
- Modify:2024-12-14
See also: Cholesterol nitrate (annotation moved to).
Chemical Structure Depiction
Conformer generation is disallowed since too many undefined stereo centers
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nitrate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C27H45NO3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-28(29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
YYFZLFRYFOLELG-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O[N+](=O)[O-])C)C
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)
C27H45NO3
Computed by PubChem 2.2 (PubChem release 2024.11.20)
3255-05-8
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
431.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
9.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
431.33994430 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
431.33994430 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
55.1Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
697
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)
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 Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Cholesterol nitrate (annotation moved to)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=YYFZLFRYFOLELG-UHFFFAOYSA-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
- EPA DSSToxCholest-5-en-3-yl nitratehttps://comptox.epa.gov/dashboard/DTXSID10954287CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- WikidataCholest-5-en-3-yl nitratehttps://www.wikidata.org/wiki/Q82933403
- PubChem
- EPA Substance Registry ServicesEPA SRS List Classificationhttps://sor.epa.gov/sor_internet/registry/substreg/LandingPage.do
- EPA Chemicals under the TSCAEPA TSCA Classificationhttps://www.epa.gov/tsca-inventory
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 393410701https://pubchem.ncbi.nlm.nih.gov/substance/393410701
CONTENTS