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Home> Encyclopedia > Hot Product Listed 5   > 5a-Pregnan-20-one,3a-amino-, hydrochloride (6CI,7CI,8CI)
1025205-49-5 structure

5a-Pregnan-20-one,3a-amino-, hydrochloride (6CI,7CI,8CI)

Iupac Name:N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CAS No.:1025205-49-5
Molecular Weight:335.363
Molecular Formula:C6H8N2O3S (isomer)
Names and Identifiers
Synonyms

(3alpha,5alpha)-3-aminopregnan-20-one--hydrogen chloride (1/1) 1-[(3r,5s,8r,9s,10s,13s,14s,17s)-3-amino-10,13-dimethyl-2,3 DTXSID10714080 funtumine hydrochloridyl nsc32143 nsc-32143

Inchi
InChI=1S/C19H17N3O3/c23-19(9-8-14-4-3-5-16(12-14)22(24)25)20-11-10-15-13-21-18-7-2-1-6-17(15)18/h1-9,12-13,21H,10-11H2,(H,20,23)
InChkey
AVOSVUCIXYAHLR-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C=CC3=CC(=CC=C3)[N+](=O)[O-]
Properties
Density
1.022
Computational chemical data
  • Molecular Weight:335.363g/mol
  • Molecular Formula:C6H8N2O3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.7
  • Exact Mass:335.127
  • Monoisotopic Mass:335.127
  • Complexity:503
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:90.7A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAUAAAADAjBngQ8wPLZ0ACp AzV3VwCCgCAxAiAo2aA4ZNoIIOLAkZGEIAhglgDIyYcQgMAOgAAAQAACAAAAAACAAAQAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:+ 44 1248 354103 extn 205
  • Fax:+ 44 1248 352497
  • Tel:+49 721 95061-0
  • Fax:+49 721 95061-80
 
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