chempirical

Asiatic acid

C30H48O5CAS 464-92-6488.71 g/mol

Open in Covalent MOL file
OOHOHOHOH
AlcoholAlkeneCarboxylic acid

Properties

Molecular formula
C30H48O5
Molar mass
488.71 g/mol
Exact mass
488.3502 Da
Melting point
300 °C
logP
5.03Crippen estimate
Polar surface area
98.0 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
2
Stereocentres
S, R, S, S, R, R, R, R, R, R, R, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 105 ECHA notifiers. Aggregated from 105 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
464-92-6
SMILES
C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIKey
JXSVIVRDWWRQRT-UYDOISQJSA-N
InChI
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • Urs-12-en-28-oic acid, 2,3,23-trihydroxy-, (2α,3β,4α)-
  • Urs-12-en-28-oic acid, 2α,3β,23-trihydroxy-
  • (2α,3β,4α)-2,3,23-Trihydroxyurs-12-en-28-oic acid
  • 2α,3β,23-Trihydroxyurs-12-en-28-oic acid
  • NSC 166063
  • 2α,23-Dihydroxyursolic acid
  • Dammarolic acid
  • 2α,3β,24-Trihydroxy-12-en-28-ursolic acid

Work with Asiatic 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

Madecassic acid18449-41-784 % similar Corosolic acid4547-24-484 % similar Ursolic acid77-52-168 % similar Ursonic acid6246-46-466 % similar Phytolaccagenin1802-12-665 % similar O-Acetylursolic acid7372-30-761 % similar Asiaticoside16830-15-258 % similar Maslinic acid4373-41-558 % similar

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

Same formula

Rotundic acid20137-37-5 Arjunolic acid465-00-9 Euscaphic acid53155-25-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook