chempirical

Dipsacoside B

C53H86O22CAS 33289-85-91075.25 g/mol

Open in Covalent MOL file
OOOOOHOOOOOOHHOOHOHOHOHOHOHOHOHOHOH
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C53H86O22
Molar mass
1075.25 g/mol
Exact mass
1074.5611 Da
logP
-1.40Crippen estimate
Polar surface area
353.9 Ų
H-bond donors / acceptors
13 / 22
Rotatable bonds
11
Stereocentres
S, R, R, R, S, R, S, S, S, S, R, R, R, R, R, S, S, S, S, R, S, S, R, R, R, S, 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
33289-85-9
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@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O)O
InChIKey
GFPLPBCJRRNZHM-ICUGHKHQSA-N
InChI
InChI=1S/C53H86O22/c1-23-32(57)36(61)40(65)44(70-23)74-42-33(58)26(56)20-68-46(42)73-31-11-12-49(4)29(50(31,5)22-55)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,17-15-51(24,52)6)47(67)75-45-41(66)38(63)35(60)28(72-45)21-69-43-39(64)37(62)34(59)27(19-54)71-43/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1

Weigh it out

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

Work with Dipsacoside B

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

Macranthoidin A140360-29-896 % similar Hederacoside C14216-03-696 % similar Macranthoidin B136849-88-293 % similar Asperosaponin VI39524-08-887 % similar Raddeanoside R8124961-61-186 % similar Hederasaponin B36284-77-286 % similar Kalopanax saponin H128730-82-581 % similar Pulsatilla saponin D68027-15-681 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook