ChemSpider 2D Image | (3beta,11alpha,16beta,22S)-3,11,22-Trihydroxycholest-5-en-16-yl 2-O-acetyl-6-deoxy-3-O-(3,4,5-trimethoxybenzoyl)-alpha-L-mannopyranoside | C45H68O13

(3β,11α,16β,22S)-3,11,22-Trihydroxycholest-5-en-16-yl 2-O-acetyl-6-deoxy-3-O-(3,4,5-trimethoxybenzoyl)-α-L-mannopyranoside

  • Molecular FormulaC45H68O13
  • Average mass817.014 Da
  • Monoisotopic mass816.466003 Da
  • ChemSpider ID57641787
  • defined stereocentres - 16 of 16 defined stereocentres


More details:






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

(3β,11α,16β,22S)-3,11,22-Trihydroxycholest-5-en-16-yl 2-O-acetyl-6-deoxy-3-O-(3,4,5-trimethoxybenzoyl)-α-L-mannopyranoside [ACD/IUPAC Name]
(3β,11α,16β,22S)-3,11,22-Trihydroxycholest-5-en-16-yl-2-O-acetyl-6-desoxy-3-O-(3,4,5-trimethoxybenzoyl)-α-L-mannopyranosid [German] [ACD/IUPAC Name]
2-O-Acétyl-6-désoxy-3-O-(3,4,5-triméthoxybenzoyl)-α-L-mannopyranoside de (3β,11α,16β,22S)-3,11,22-trihydroxycholest-5-én-16-yle [French] [ACD/IUPAC Name]
α-L-Mannopyranoside, (3β,11α,16β,22S)-3,11,22-trihydroxycholest-5-en-16-yl 6-deoxy-, 2-acetate 3-(3,4,5-trimethoxybenzoate) [ACD/Index Name]
(22S)-cholest-5-ene-3[β],11[α],16[β],22-tetrol 16-O-{2-O-acetyl-3-O-(3,4,5-trimethoxybenzoyl)-[α]-L-rhamnopyranoside}
249924-39-8 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 834.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.1±3.0 kJ/mol
Flash Point: 237.0±27.8 °C
Index of Refraction: 1.572
Molar Refractivity: 215.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 6.29
ACD/BCF (pH 5.5): 35530.01
ACD/KOC (pH 5.5): 62936.07
ACD/LogD (pH 7.4): 6.29
ACD/BCF (pH 7.4): 35529.77
ACD/KOC (pH 7.4): 62935.66
Polar Surface Area: 180 Å2
Polarizability: 85.2±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 653.3±5.0 cm3

Click to predict properties on the Chemicalize site






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