chempirical

Hederagenin

C30H48O4CAS 465-99-6472.71 g/mol

Open in Covalent MOL file
OHOOHOH
AlcoholAlkeneCarboxylic acid

Properties

Molecular formula
C30H48O4
Molar mass
472.71 g/mol
Exact mass
472.3553 Da
Melting point
325 °C
logP
6.21Crippen estimate
Polar surface area
77.8 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
2
Stereocentres
S, S, R, R, S, R, R, R, Sin SMILES atom order

Identifiers

CAS number
465-99-6
SMILES
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey
PGOYMURMZNDHNS-MYPRUECHSA-N
InChI
InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

Weigh it out

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

Names and synonyms

11 names
  • Olean-12-en-28-oic acid, 3,23-dihydroxy-, (3β,4α)-
  • Olean-12-en-28-oic acid, 3β,23-dihydroxy-
  • (3β,4α)-3,23-Dihydroxyolean-12-en-28-oic acid
  • Caulosapogenin
  • Hederagenol
  • Astrantiagenin E
  • Hederagenic acid
  • NSC 24954
  • Hederagenine
  • 3β,23-Dihydroxyolean-12-en-28-oic acid
  • Helexin

Work with Hederagenin

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

Oleanolic acid508-02-182 % similar Arjunolic acid465-00-978 % similar Soyasapogenol B595-15-371 % similar Alpha-boswellic acid471-66-971 % similar Rotundic acid20137-37-567 % similar Oleanolic acid acetate4339-72-465 % similar (+)-Erythrodiol545-48-264 % similar Methyl oleanolate1724-17-064 % 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 Echinocystic acid510-30-5

Elsewhere

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