chempirical

Ogen

C22H32N2O5SCAS 7280-37-7436.57 g/mol

Open in Covalent MOL file
NHHNOSOOOHO
KetoneSecondary amine

Properties

Molecular formula
C22H32N2O5S
Molar mass
436.57 g/mol
Exact mass
436.2032 Da
Melting point
190 °C
logP
2.47Crippen estimate
Polar surface area
104.7 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
2
Stereocentres
S, S, R, Sin SMILES atom order

Identifiers

CAS number
7280-37-7
SMILES
C1CNCCN1.C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey
HZEQBCVBILBTEP-ZFINNJDLSA-N
InChI
InChI=1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • Estra-1,3,5(10)-trien-17-one, 3-(sulfooxy)-, compd. with piperazine (1:1)
  • Estrone, hydrogen sulfate, compd. with piperazine (1:1)
  • Piperazine, compd. with estrone hydrogen sulfate (1:1)
  • Piperazine, compd. with 3-(sulfooxy)estra-1,3,5(10)-trien-17-one (1:1)
  • Sulestrex
  • Piperazine estrone sulfate
  • Harmogen
  • Estropipate
  • 3-Sulfatoxyestra-1,3,5(10)-trien-17-one piperazine salt
  • Estrone sulfate piperazine salt
  • Sulestrex piperazine

Work with Ogen

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Conjugated estrogens12126-59-968 % similar (+)-Estrone 3-methyl ether1624-62-067 % similar Estrone53-16-761 % similar Dimenformon dipropionate113-38-242 % similar Estradiol benzoate50-50-041 % similar Estramustine2998-57-439 % similar Estradiol cypionate313-06-438 % similar Estradiol valerate979-32-838 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook