chempirical

Echinocystic acid

C30H48O4CAS 510-30-5472.71 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
Melting point
305–312 °C (decomposes)
logP
6.20Crippen estimate
Polar surface area
77.8 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
1
Stereocentres
R, R, S, R, R, S, R, R, Sin SMILES atom order

Identifiers

CAS number
510-30-5
SMILES
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey
YKOPWPOFWMYZJZ-PRIAQAIDSA-N
InChI
InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,27-,28+,29+,30+/m0/s1

Weigh it out

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

Names and synonyms

3 names
  • Olean-12-en-28-oic acid, 3,16-dihydroxy-, (3β,16α)-
  • Olean-12-en-28-oic acid, 3β,16α-dihydroxy-
  • (3β,16α)-3,16-Dihydroxyolean-12-en-28-oic acid

Work with Echinocystic 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

Quillaic acid631-01-679 % similar Oleanolic acid508-02-177 % similar Eclalbasaponin ii78285-90-270 % similar β-Amyrin559-70-669 % similar (+)-Erythrodiol545-48-265 % similar Alpha-boswellic acid471-66-965 % similar Methyl oleanolate1724-17-064 % similar Oleanolic acid acetate4339-72-458 % 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

Elsewhere

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