ChemSpider 2D Image | (1S,2S,5'S,7S,9aS,11aR)-1,5',9a,11a-Tetramethyltetradecahydro-1H-spiro[phenanthro[1,2-b]furan-2,2'-piperidin]-7-yl alpha-D-glucopyranosyl-(1->2)-alpha-D-xylopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1- >4)-alpha-D-galactopyranoside | C47H79NO21

(1S,2S,5'S,7S,9aS,11aR)-1,5',9a,11a-Tetramethyltetradecahydro-1H-spiro[phenanthro[1,2-b]furan-2,2'-piperidin]-7-yl α-D-glucopyranosyl-(1->2)-α-D-xylopyranosyl-(1->3)-α-D-glucopyranosyl-(1- >4)-α-D-galactopyranoside

  • Molecular FormulaC47H79NO21
  • Average mass994.124 Da
  • Monoisotopic mass993.514465 Da
  • ChemSpider ID5140931

  • defined stereocentres - 25 of 29 defined stereocentres

More details:

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

(1S,2S,5'S,7S,9aS,11aR)-1,5',9a,11a-Tetramethyltetradecahydro-1H-spiro[phenanthro[1,2-b]furan-2,2'-piperidin]-7-yl α-D-glucopyranosyl-(1->2)-α-D-xylopyranosyl-(1->3)-α-D-glucopyranosyl-(1- >4)-α-D-galactopyranoside [ACD/IUPAC Name]
α-D-Galactopyranoside, (1S,2S,5'S,7S,9aS,11aR)-tetradecahydro-1,5',9a,11a-tetramethylspiro[phenanthro[1,2-b]furan-2(1H),2'-piperidin]-7-yl O-α-D-glucopyranosyl-(1->2)-O-α-D-xylopyranosyl-( 1->3)-O-α-D-glucopyranosyl-(1->4)- [ACD/Index Name]
TOMATINE

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

DivK1c_006882 [DBID]
KBio1_001826 [DBID]
KBio2_000709 [DBID]
KBio2_003277 [DBID]
KBio2_005845 [DBID]
KBio3_002094 [DBID]
KBioGR_000717 [DBID]
KBioSS_000709 [DBID]
SDCCGMLS-0066748.P001 [DBID]
SPBio_000880 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 238.5±0.4 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 1.02
ACD/LogD (pH 5.5): -2.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 338 Å2
Polarizability: 94.6±0.5 10-24cm3
Surface Tension: 81.2±5.0 dyne/cm
Molar Volume: 666.0±5.0 cm3

Click to predict properties on the Chemicalize site


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