chempirical

Kudinoside D

C47H72O17CAS 173792-61-5909.08 g/mol

Open in Covalent MOL file
OOOOOOHOHOOOOHHOHOHOHOHOOH
AcetalAlcoholAlkeneEsterEtherLactone

Properties

Molecular formula
C47H72O17
Molar mass
909.08 g/mol
Exact mass
908.4770 Da
logP
0.86Crippen estimate
Polar surface area
263.7 Ų
H-bond donors / acceptors
9 / 17
Rotatable bonds
7
Stereocentres
S, R, R, R, S, R, S, S, S, S, S, R, S, S, R, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
173792-61-5
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4C=CC6=C7[C@]([C@@]8(CC[C@@]7(CC[C@]65C)C(=O)O8)C)(C)O)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
InChIKey
ROLIIKCIEQNTMT-RWGSZDQYSA-N
InChI
InChI=1S/C47H72O17/c1-21-28(50)30(52)32(54)37(59-21)63-35-34(62-38-33(55)31(53)29(51)24(19-48)60-38)23(49)20-58-39(35)61-27-12-13-42(4)25(41(27,2)3)11-14-44(6)26(42)10-9-22-36-46(8,57)45(7)16-18-47(36,40(56)64-45)17-15-43(22,44)5/h9-10,21,23-35,37-39,48-55,57H,11-20H2,1-8H3/t21-,23-,24+,25?,26?,27-,28-,29+,30+,31-,32+,33+,34-,35+,37-,38-,39-,42-,43+,44+,45-,46-,47+/m0/s1

Weigh it out

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

Work with Kudinoside D

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

Raddeanin A89412-79-351 % similar Raddeanoside R8124961-61-151 % similar Hederasaponin B36284-77-251 % similar Jujuboside B55466-05-251 % similar Jujuboside A55466-04-150 % similar Hederacolchiside A1106577-39-349 % similar Saikosaponin B258316-41-947 % similar Saikosaponin B158558-08-047 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook