Echinocystic acid

C30H48O4CAS 510-30-5472.71 g/mol

Open in Covalent MOL file
OOHOHOH
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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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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 Beta-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 23-Hydroxybetulinic acid85999-40-2

Elsewhere

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