chempirical

Bevirimat

C36H56O6CAS 174022-42-5584.84 g/mol

Open in Covalent MOL file
OHOOOOOH
AlkeneCarboxylic acidEster

Properties

Molecular formula
C36H56O6
Molar mass
584.84 g/mol
Exact mass
584.4077 Da
logP
8.14Crippen estimate
Polar surface area
100.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
6
Stereocentres
R, S, R, R, R, R, S, R, R, Rin SMILES atom order

Identifiers

CAS number
174022-42-5
SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey
YJEJKUQEXFSVCJ-WRFMNRASSA-N
InChI
InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • Lup-20(29)-en-28-oic acid, 3-(3-carboxy-3-methyl-1-oxobutoxy)-, (3β)-
  • (3β)-3-(3-Carboxy-3-methyl-1-oxobutoxy)lup-20(29)-en-28-oic acid
  • O-(3,3-Dimethylsuccinyl)betulinic acid
  • YK FH312
  • PA 457
  • 3-O-(3′,3′-Dimethylsuccinyl)betulinic acid
  • FH 11327
  • MP 4326

Work with Bevirimat

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

Betulinic acid472-15-170 % similar (+)-Betulonic acid4481-62-362 % similar Betulin diacetate1721-69-357 % similar Lupeol545-47-153 % similar Anemoside A3129724-84-152 % similar Betulinicaldehyde13159-28-949 % similar Lupenone1617-70-546 % similar Taraxasteryl acetate6426-43-345 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook