beta-D-Glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-
Basic information
- CAS
32449-98-2- Standard SMILES
C[C@@H]1CCC2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C- InChIKey
KRQDMAXNTWLTDZ-FXQMNGNYSA-N- Molecular formula
- C39H63NO11
- Average molar mass
- 721.9 g/mol
- Monoisotopic mass
- 721.44011183
Names & identifiers
- Preferred name
- beta-D-Glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
- English name
- khasianine
- Molecular formula
- C39H63NO11
- Molecular weight
- 721.92
Names & synonyms
NSC 376459GLXC-14213HBA44998(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R)-5'-tetramethylspiro[[?]-2,2'-piperidine]yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol.beta.-D-Glucopyranoside, (3.beta.,22.alpha.,25R)-spirosol-5-en-3-yl4-O-(6-deoxy-.alpha.-L-mannopyranosyl)-beta-D-Glucopyranoside, (3beta,22alpha,25R)-spirosol-5-en-3-yl 4-O-(6-deoxy-alpha-L-mannopyranosyl)-NSC141848NSC-141848NSC 141848khasianineKhasianine-RMβ2-Solamargine
Show more names
beta2-SolamargineKhasianine 32449-98-2Khasianine (Standard)KHASIANINEΒ2-SOLAMARGINE
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 180 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,320
Physicochemical properties
- Boiling point
- 847.4 · 847.4±65.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3 (20 ºC 760 Torr)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated), Pyridine (Slightly), Water(Slightly)
- form
- Solid
- pka
- 12.78 · 12.78±0.70(Predicted)
- color
- Pale Beige
- Stability
- Hygroscopic
Chemistry & industry
Applications
UsesKhasianine is a steroidal glycoalkaloid which is obtained from black nightshade (Solanum Nigrum L.) which displays antitumor activity.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…