chempirical

23-Hydroxybetulinic acid

C30H48O4CAS 85999-40-2472.71 g/mol

Open in Covalent MOL file
OHOHOOH
AlcoholAlkeneCarboxylic acid

Properties

Molecular formula
C30H48O4
Molar mass
472.71 g/mol
Exact mass
472.3553 Da
logP
6.06Crippen estimate
Polar surface area
77.8 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3
Stereocentres
R, S, R, R, R, R, S, R, 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
85999-40-2
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)CO)O)C)C(=O)O
InChIKey
HXWLKAXCQLXHML-WGOZWDAUSA-N
InChI
InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1

Weigh it out

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

Work with 23-Hydroxybetulinic acid

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 acid472-15-183 % similar (+)-Betulonic acid4481-62-370 % similar Betulin473-98-363 % similar Bevirimat174022-42-563 % similar Lupeol545-47-162 % similar Anemoside A3129724-84-161 % similar Betulinicaldehyde13159-28-957 % similar Lupenone1617-70-553 % similar

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

Same formula

Alisol G155521-46-3 Maslinic acid4373-41-5 Corosolic acid4547-24-4 Hederagenin465-99-6 Echinocystic acid510-30-5

Elsewhere

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