ChemSpider 2D Image | Tomatin | C50H83NO21

Tomatin

  • Molecular FormulaC50H83NO21
  • Average mass1034.188 Da
  • Monoisotopic mass1033.545776 Da
  • ChemSpider ID26536
  • defined stereocentres - 31 of 31 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-{[(2S,4aS,4bS,5'S,6aS,6bR,7S,8S,9aS,10aS,10bR,12aS)-4a,5',6a,7-tetramethyloctadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-piperidin]-2-yl]oxy}tetrahydro-2H-pyran-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-3-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxyméthyl)-6-{[(2S,4aS,4bS,5'S,6aS,6bR,7S,8S,9aS,10aS,10bR,12aS)-4a,5',6a,7-tétraméthyloctadécahydrospiro[naphto[2',1':4,5]indéno[2,1-b]furane-8,2'-pipéridin]-2-yl]oxy}tétrahydro-2H-pyran-3-yl]oxy}-5-hydroxy-6-(hydroxyméthyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxytétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-3-yl]oxy}-6-(hydroxyméthyl)tétrahydro-2H-pyran-3,4,5-triol
(3β,5α,25S)-Spirosolan-3-yl β-D-glucopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranosyl-(1->4)-β-D-galactopyranoside [ACD/IUPAC Name]
(3β,5α,25S)-Spirosolan-3-yl-β-D-glucopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranosyl-(1->4)-β-D-galactopyranosid [German] [ACD/IUPAC Name]
(3β,5α,25S)-Spirosolan-3-yl-β-D-glucopyranosyl-(1->2)-[β-D-xylopyranosyl-(1->3)]-β-D-glucopyranosyl-(1->4)-β-D-galactopyranoside
17406-45-0 [RN]
241-429-5 [EINECS]
31U6547O08
Tomatin [Wiki]
TOMATINE
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:9630 [DBID]
AI3-17141 [DBID]
BRN 0078250 [DBID]
C10827 [DBID]
HSDB 3558 [DBID]
NSC 234440 [DBID]
NSC 9223 [DBID]
  • Miscellaneous
    • Chemical Class:

      A steroid alkaloid that is tomatidine in which the hydroxy group at position 3 is linked to lycotetraose, a tetrasaccharide composed of two units of <stereo>D</stereo>-glucose, one unit of <stereo>D</ stereo>-xylose, and one unit of <stereo>D</stereo>-galactose. ChEBI CHEBI:9630

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 250.3±0.4 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 2.22
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.07
Polar Surface Area: 338 Å2
Polarizability: 99.2±0.5 10-24cm3
Surface Tension: 80.6±5.0 dyne/cm
Molar Volume: 696.2±5.0 cm3

Click to predict properties on the Chemicalize site





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