chempirical

Betulinicaldehyde

C30H48O2CAS 13159-28-9440.71 g/mol

Open in Covalent MOL file
OHO
AlcoholAldehydeAlkene

Properties

Molecular formula
C30H48O2
Molar mass
440.71 g/mol
Exact mass
440.3654 Da
logP
7.20Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2
Stereocentres
R, S, R, R, R, R, S, R, R, 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
13159-28-9
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C=O
InChIKey
FELCJAPFJOPHSD-ROUWMTJPSA-N
InChI
InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • Betulinaldehyde

Work with Betulinicaldehyde

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

Lupeol545-47-174 % similar Betulin473-98-370 % similar Betulinic acid472-15-169 % similar 23-Hydroxybetulinic acid85999-40-257 % similar Taraxasterol1059-14-954 % similar Lupenone1617-70-551 % similar Betulin diacetate1721-69-351 % similar Bevirimat174022-42-549 % similar

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

Same formula

Roburic acid6812-81-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook