Saikosaponin D

C₄₂H₆₈O₁₃CAS 20874-52-6780.99 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ether

Properties

Molecular formula: C₄₂H₆₈O₁₃
Molar mass: 780.99 g/mol
Exact mass: 780.4660 Da
Melting point: 212–218 °C
logP: 1.78Crippen estimate
Polar surface area: 208.0 Å²
H-bond donors / acceptors: 8 / 13
Rotatable bonds: 6
Stereocentres: R, R, S, S, R, R, R, S, S, R, R, S, R, R, S, S, R, S, S, R, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 38 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

20874-52-6

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-LCSVLAELSA-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

2 names

β-D-Galactopyranoside, (3β,4α,16α)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-
(3β,4α,16α)-13,28-Epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-β-D-galactopyranoside

Work with Saikosaponin 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

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 A20736-09-8Diastereomer

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