chempirical

Saikosaponin A

C42H68O13CAS 20736-09-8780.99 g/mol

Open in Covalent MOL file
OOOHOHOOHOOOHOHOHOHOH
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C42H68O13
Molar mass
780.99 g/mol
Exact mass
780.4660 Da
Melting point
225–231 °C
logP
1.78Crippen estimate
Polar surface area
208.0 Ų
H-bond donors / acceptors
8 / 13
Rotatable bonds
6
Stereocentres
R, R, S, S, R, R, R, S, S, R, S, S, R, R, S, S, R, S, S, R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
20736-09-8
SMILES
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[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
KYWSCMDFVARMPN-MSSMMRRTSA-N
InChI
InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • β-D-Galactopyranoside, (3β,4α,16β)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-
  • Oleanane, β-D-galactopyranoside deriv.
  • (3β,4α,16β)-13,28-Epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-β-D-galactopyranoside
  • Salikosaponin A

Work with Saikosaponin A

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 D20874-52-6Diastereomer

Similar compounds

Saikosaponin C20736-08-777 % similar Kalopanax saponin H128730-82-548 % similar Saikosaponin F62687-63-248 % similar Macranthoidin A140360-29-846 % similar Soyasaponin I51330-27-946 % similar Pulsatilla saponin D68027-15-646 % similar Macranthoidin B136849-88-245 % similar Dipsacoside B33289-85-944 % similar

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

Same formula

Saikosaponin B258316-41-9 Saikosaponin B158558-08-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook