chempirical

Darunavir ethanolate

C29H43N3O8SCAS 635728-49-3593.74 g/mol

Open in Covalent MOL file
OHNNHOOOOOHSOOH2N
AcetalAlcoholCarbamateEtherPrimary amineSulfonamide

Properties

Molecular formula
C29H43N3O8S
Molar mass
593.74 g/mol
Exact mass
593.2771 Da
logP
2.37Crippen estimate
Polar surface area
160.7 Ų
H-bond donors / acceptors
4 / 9
Rotatable bonds
11
Stereocentres
R, S, R, R, Sin 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
635728-49-3
SMILES
CCO.CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N
InChIKey
QWSHKNICRJHQCY-VBTXLZOXSA-N
InChI
InChI=1S/C27H37N3O7S.C2H6O/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26;1-2-3/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32);3H,2H2,1H3/t22-,23-,24+,25-,26+;/m0./s1

Weigh it out

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

Names and synonyms

1 names
  • Unii-33O78xf0bw

Work with Darunavir ethanolate

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

Darunavir206361-99-167 % similar [(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl-[(4-aminophenyl)sulfonyl]amino] propyl]-carbamic acid tert-butyl ester183004-94-665 % similar Fosamprenavir calcium226700-81-852 % similar 4-Amino-N-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-isobutylbenzenesulfonamide169280-56-250 % similar Amprenavir161814-49-949 % similar Fosamprenavir226700-79-442 % similar tert-Butyl [(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitrophenyl)sulfonyl]amino]propyl]carbamate191226-98-936 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook