ChemSpider 2D Image | (3beta,11alpha,16beta,22S)-3,11,22-Trihydroxycholest-5-en-16-yl 2-O-acetyl-6-deoxy-3-O-(4-methoxybenzoyl)-alpha-L-mannopyranoside | C43H64O11

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

  • Molecular FormulaC43H64O11
  • Average mass756.962 Da
  • Monoisotopic mass756.444885 Da
  • ChemSpider ID57641788
  • 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-(4-methoxybenzoyl)-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-(4-methoxybenzoyl)-α-L-mannopyranosid [German] [ACD/IUPAC Name]
2-O-Acétyl-6-désoxy-3-O-(4-méthoxybenzoyl)-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-(4-methoxybenzoate) [ACD/Index Name]
(22S)-cholest-5-ene-3[β],11[α],16[β],22-tetrol 16-O-{2-O-acetyl-3-O-(p-methoxybenzoyl)-[α]-L-rhamnopyranoside}
249924-40-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 833.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.9±3.0 kJ/mol
Flash Point: 242.7±27.8 °C
Index of Refraction: 1.577
Molar Refractivity: 202.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 7.19
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 46718.40
ACD/KOC (pH 5.5): 76559.97
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 46718.14
ACD/KOC (pH 7.4): 76559.55
Polar Surface Area: 161 Å2
Polarizability: 80.2±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 610.5±5.0 cm3

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