Psi 352707-13C,D3

C25H36O6CAS 1256490-46-6432.56 g/mol

Open in Covalent MOL file
OOOOHOOH
AlcoholAlkeneEsterKetone

Properties

Molecular formula
C25H36O6
Molar mass
432.56 g/mol
Exact mass
432.2512 Da
logP
3.13Crippen estimate
Polar surface area
100.9 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
5
Stereocentres
S, R, S, S, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number
1256490-46-6
SMILES
CCCC(=O)O[C@]1(CC[C@H]2[C@@]1(C[C@@H]([C@@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO
InChIKey
BMCQMVFGOVHVNG-MGWQFENUSA-N
InChI
InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,22-,23-,24-,25+/m0/s1

Weigh it out

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

Work with Psi 352707-13C,D3

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.

Hydrocortisone 17-butyrate13609-67-1Diastereomer

Similar compounds

Cortisol50-23-768 % similar 21-Hydroxy-17-(1-oxopropoxy)pregn-4-ene-3,20-dione19608-29-866 % similar Hydrocortisone hemisuccinate2203-97-657 % similar Hydrocortisone acetate50-03-356 % similar Hydrocortisone sodium succinate125-04-254 % similar (11α,16α)-16,17-Epoxy-11-hydroxypregn-4-ene-3,20-dione19427-36-253 % similar Hydroxyprogesterone caproate630-56-853 % similar Hydrocortisone sodium phosphate6000-74-452 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook