chempirical

Raddeanoside R8

C65H106O30CAS 124961-61-11367.53 g/mol

Open in Covalent MOL file
OOOHOOHOOOOOOOHOHOOHOOHOHOOOHHOHOOHOHHOOHHOHOHO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C65H106O30
Molar mass
1367.53 g/mol
Exact mass
1366.6769 Da
logP
-3.69Crippen estimate
Polar surface area
471.7 Ų
H-bond donors / acceptors
17 / 30
Rotatable bonds
15
Stereocentres
S, R, R, R, S, S, R, R, R, R, R, S, S, R, S, S, S, R, R, R, R, S, S, R, S, S, S, R, S, S, R, S, R, R, R, S, Sin SMILES atom order

Identifiers

CAS number
124961-61-1
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChIKey
WZEVPZVUDJNKHG-WJNUHIPTSA-N
InChI
InChI=1S/C65H106O30/c1-25-36(69)41(74)46(79)54(86-25)92-50-31(22-67)89-53(49(82)45(50)78)85-24-32-40(73)43(76)48(81)56(90-32)95-59(83)65-18-16-60(3,4)20-28(65)27-10-11-34-62(7)14-13-35(61(5,6)33(62)12-15-64(34,9)63(27,8)17-19-65)91-57-51(38(71)29(68)23-84-57)94-58-52(44(77)39(72)30(21-66)88-58)93-55-47(80)42(75)37(70)26(2)87-55/h10,25-26,28-58,66-82H,11-24H2,1-9H3/t25-,26-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,62-,63+,64+,65-/m0/s1

Weigh it out

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

Work with Raddeanoside R8

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

Hederasaponin B36284-77-298 % similar Hederacoside C14216-03-688 % similar Raddeanin A89412-79-383 % similar Macranthoidin A140360-29-883 % similar Hederacolchiside A1106577-39-378 % similar Ginsenoside ro34367-04-974 % similar Asperosaponin vi39524-08-874 % similar Araloside A7518-22-172 % similar

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

Elsewhere

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