chempirical

Kajiichigoside F1

C36H58O10CAS 95298-47-8650.85 g/mol

Open in Covalent MOL file
OOOHOHOOHOHOHOHOH
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C36H58O10
Molar mass
650.85 g/mol
Exact mass
650.4030 Da
Melting point
230–232 °C
logP
2.43Crippen estimate
Polar surface area
177.1 Ų
H-bond donors / acceptors
7 / 10
Rotatable bonds
3
Stereocentres
R, S, S, R, S, S, R, S, R, R, R, S, R, R, S, Rin SMILES atom order

Hazards

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

Identifiers

CAS number
95298-47-8
SMILES
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey
MLKQAGPAYHTNQQ-FUZXVMJXSA-N
InChI
InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28-,29+,32+,33-,34-,35-,36+/m1/s1

Weigh it out

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

Names and synonyms

6 names
  • Urs-12-en-28-oic acid, 2,3,19-trihydroxy-, β-D-glucopyranosyl ester, (2α,3α)-
  • 2α,3α,19α-Trihydroxylurs-12-en-28-oic acid-28-O-β-D-glucopyranoside
  • 2α,3α,19α-Trihydroxyurs-12-en-28-oic acid ester glucoside
  • Euscaphic acid 28-O-β-D-glucopyranoside
  • 28-O-β-D-Glucopyranosyleuscaphic acid
  • 2α,3α,19α-Trihydroxyurs-12-en-28-oic acid 28-D-glucopyranoside

Work with Kajiichigoside F1

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

Ziyuglycoside I35286-58-977 % similar Euscaphic acid53155-25-269 % similar Ziyuglycoside II35286-59-057 % similar Asiaticoside16830-15-256 % similar Chikusetsusaponin IVa51415-02-255 % similar Araloside A7518-22-153 % 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-dioate66656-92-653 % similar Ginsenoside ro34367-04-952 % similar

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

Same formula

Pedunculoside42719-32-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook