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Home> Hot Product Listed P   > Pregn-4-en-20-one,3-hydroxy-, (3a)-
1179877-52-1 structure

Pregn-4-en-20-one,3-hydroxy-, (3a)-

Iupac Name:1-pyridin-4-ylbutan-1-amine
CAS No.:1179877-52-1
Molecular Weight:150.225
Molecular Formula:C8H11BRN5OP (isomer)
Names and Identifiers
Synonyms

1-[(1s,2r,5r,10s,11s,14s,15s)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0(2),?.0(1)(1),(1)?]heptadec-6-en-14-yl]ethanone 1-[(3r,8s,9s,10r,13s,14s,17s)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone 3?-dihydroprogesterone 3|a-hydroxy-4-pregnen-20-one 3a-hydroxy-4-pregnen-20-one 3alpha-hydroxy-4-pregnen-20-one 3alpha-hydroxypregn-4-en-20-one 3-hydroxypregn-4-en-20-one 4-pregnene-3alpha-ol-20-one AC1L3TPP AC1Q5BEN CHEMBL288508 PL000673 pregn-4-en-20-one, 3-hydroxy-, (3alpha)- Pregn-4-en-20-one,3a-hydroxy- (8CI) SCHEMBL3237195 ZINC5167153

Inchi
InChI=1S/C9H14N2/c1-2-3-9(10)8-4-6-11-7-5-8/h4-7,9H,2-3,10H2,1H3
InChkey
UVQRWTNCVQBRPK-UHFFFAOYSA-N
Canonical Smiles
CCCC(C1=CC=NC=C1)N
Properties
Density
1.053
Boiling Point
201.7°Cat760mmHg
Flash Point
121.5°C
Computational chemical data
  • Molecular Weight:150.225g/mol
  • Molecular Formula:C8H11BRN5OP
  • Compound Is Canonicalized:True
  • Exact Mass:150.116
  • Monoisotopic Mass:150.116
  • Complexity:97.7
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:38.9A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAQAAAADCjBGgQ+gJJIEACg AjBnRACCgCAxAiAI2KA4ZJgIIGLAkZGEIAhgkADIyAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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