ChemSpider 2D Image | (3beta,8xi,9xi,12beta,14beta)-12,14-Dihydroxy-20-oxopregn-5-en-3-yl 6-deoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranoside | C42H68O14

(3β,8ξ,9ξ,12β,14β)-12,14-Dihydroxy-20-oxopregn-5-en-3-yl 6-deoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranoside

  • Molecular FormulaC42H68O14
  • Average mass796.981 Da
  • Monoisotopic mass796.460938 Da
  • ChemSpider ID8094403

  • defined stereocentres - 6 of 21 defined stereocentres

More details:

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

(3β,8ξ,9ξ,12β,14β)-12,14-Dihydroxy-20-oxopregn-5-en-3-yl 6-deoxy-3-O-methylhexopyranosyl-(1->;4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranoside [ACD/IUPAC Name]
(3β,8ξ,9ξ,12β,14β)-12,14-Dihydroxy-20-oxopregn-5-en-3-yl-6-desoxy-3-O-methylhexopyranosyl-(1->4)-2,6-didesoxy-3-O-methylhexopyranosyl-(1->4)-2,6-didesoxy-3-O-methylhexopyranosid [German] [ACD/IUPAC Name]
6-Désoxy-3-O-méthylhexopyranosyl-(1->4)-2,6-didésoxy-3-O-méthylhexopyranosyl-(1->4)-2,6-didésoxy-3-O-méthylhexopyranoside de (3β,8ξ,9ξ,12β,14β)-12,14-dihydroxy-20-oxoprégn-5-én-3-yle [French] [ACD/IUPAC Name]
Pregn-5-en-20-one, 3-[[O--6-deoxy-3-O-methylhexopyranosyl-(1->4)-O--2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy]-12,14-dihydroxy-, (3β,8ξ,9ξ,12β,14β)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 854.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.1±6.0 kJ/mol
Flash Point: 248.4±27.8 °C
Index of Refraction: 1.565
Molar Refractivity: 203.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.88
ACD/KOC (pH 5.5): 999.18
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.88
ACD/KOC (pH 7.4): 999.18
Polar Surface Area: 181 Å2
Polarizability: 80.7±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 624.6±5.0 cm3

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