chempirical

Saikosaponin B1

C42H68O13CAS 58558-08-0780.99 g/mol

Open in Covalent MOL file
OOOHOHOHOHOOHOHOHOOHHO
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C42H68O13
Molar mass
780.99 g/mol
Exact mass
780.4660 Da
logP
1.68Crippen estimate
Polar surface area
219.0 Ų
H-bond donors / acceptors
9 / 13
Rotatable bonds
7
Stereocentres
R, R, S, S, R, R, R, S, S, S, R, R, S, S, R, S, S, R, Sin 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
58558-08-0
SMILES
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIKey
WRYJYFCCMSVEPQ-MNIDVGFKSA-N
InChI
InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1

Weigh it out

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

Names and synonyms

2 names
  • β-D-Galactopyranoside, (3β,4α,16β)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-
  • (3β,4α,16β)-16,23,28-Trihydroxyoleana-11,13(18)-dien-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-β-D-galactopyranoside

Work with Saikosaponin B1

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Saikosaponin B258316-41-9Diastereomer

Similar compounds

Kalopanax saponin H128730-82-553 % similar Macranthoidin A140360-29-851 % similar Pulsatilla saponin D68027-15-651 % similar Macranthoidin B136849-88-250 % similar Soyasaponin I51330-27-950 % similar Dipsacoside B33289-85-948 % similar Saikosaponin F62687-63-248 % similar 3-O-Alpha-L-arabinopyranosylhederagenin 28-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl ester760961-03-347 % similar

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

Same formula

Saikosaponin A20736-09-8 Saikosaponin D20874-52-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook