Ogen

C₂₂H₃₂N₂O₅SCAS 7280-37-7436.57 g/mol

Open in Covalent MOL file

Ketone Secondary 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 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 2
Stereocentres: S, S, R, Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed61.9% of notifiers
H350 May cause cancer61.9% of notifiers
H351 Suspected of causing cancer38.1% of notifiers
H360 May damage fertility or the unborn child38.1% of notifiers
H362 May cause harm to breast-fed children38.1% of notifiers

Aggregated from 63 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P270, P280, P301+P317, P318, P330, P405, P501

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Arpezine142-63-2Hydrate Piperazine110-85-0Free base Conjugated estrogens12126-59-9Salt, stereoisomer Piperazine citrate144-29-6Salt Piperazine adipate142-88-1Salt Piperazine hydrochloride142-64-3Salt Piperazine phosphate14538-56-8Salt Piperazine, phosphate (1:?)1951-97-9Salt Niclosamide piperazine salt34892-17-6Salt Piperazine, phosphate, hydrate (1:1:1)18534-18-4Salt Piperazine, 2-hydroxy-1,2,3-propanetricarboxylate (3:2), hydrate41372-10-5Salt

Similar compounds

(+)-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 Estradiol 17-acetate1743-60-838 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook