16Alpha-hydroxyprednisonlone acetate

C₂₃H₃₀O₇CAS 86401-80-1418.49 g/mol

Open in Covalent MOL file

Alcohol Alkene Ester Ketone

Properties

Molecular formula: C₂₃H₃₀O₇
Molar mass: 418.49 g/mol
Exact mass: 418.1992 Da
logP: 1.10Crippen estimate
Polar surface area: 121.1 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 3
Stereocentres: S, R, S, S, S, S, S, Rin SMILES atom order

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child100% of notifiers

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

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number

86401-80-1

SMILES

CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O)O

InChIKey

AAMGSJIEPUHTOK-GIMXSRRZSA-N

InChI

InChI=1S/C23H30O7/c1-12(24)30-11-19(28)23(29)18(27)9-16-15-5-4-13-8-14(25)6-7-21(13,2)20(15)17(26)10-22(16,23)3/h6-8,15-18,20,26-27,29H,4-5,9-11H2,1-3H3/t15-,16-,17-,18+,20+,21-,22-,23-/m0/s1

Weigh it out

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

Names and synonyms

1 names

16-Hidroxy prednisolone acetate

Work with 16Alpha-hydroxyprednisonlone acetate

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

16α-Hydroxyprednisolone13951-70-777 % similar Prednisolone acetate52-21-174 % similar Deflazacort14484-47-071 % similar (16Alpha)-21-(Acetyloxy)-16,17-dihydroxypregna-1,4,9(11)-triene-3,20-dione77017-20-059 % similar Rimexolone49697-38-358 % similar Prednisolone 21-hemisuccinate2920-86-757 % similar Prednisolone50-24-857 % similar Desonide638-94-857 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook