chempirical

Phytolaccagenin

C31H48O7CAS 1802-12-6532.72 g/mol

Open in Covalent MOL file
OOOHOOHOHOH
AlcoholAlkeneCarboxylic acidEster

Properties

Molecular formula
C31H48O7
Molar mass
532.72 g/mol
Exact mass
532.3400 Da
Melting point
317 °C
logP
4.33Crippen estimate
Polar surface area
124.3 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
3
Stereocentres
S, R, S, R, R, S, R, R, R, R, Sin SMILES atom order

Identifiers

CAS number
1802-12-6
SMILES
COC(=O)[C@@]1(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]2C1
InChIKey
CYJWWQALTIKOAG-FLORRLIPSA-N
InChI
InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • Olean-12-ene-28,29-dioic acid, 2,3,23-trihydroxy-, 29-methyl ester, (2β,3β,4α,20β)-
  • Olean-12-ene-28,30-dioic acid, 2β,3β,23-trihydroxy-, 30-methyl ester
  • Phytolaccagenine
  • Jaligonic acid 30-methyl ester
  • NSC 116453

Work with Phytolaccagenin

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

Arjunolic acid465-00-976 % similar Esculentoside A65497-07-669 % similar Asiatic acid464-92-665 % similar Maslinic acid4373-41-563 % similar 28-β-D-Glucopyranosyl 29-methyl (2β,3β,4α,20β)-3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxyolean-12-ene-28,29-dioate66656-92-660 % similar Hederagenin465-99-659 % similar Madecassic acid18449-41-755 % similar Corosolic acid4547-24-455 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook