chempirical

Psi 352707-13C,D3

C25H36O6CAS 1256490-46-6432.56 g/mol

Open in Covalent MOL file
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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

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

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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

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

Same formula

Hydrocortisone 17-butyrate13609-67-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook