ChemSpider 2D Image | allopregnane-3?,17?,20?,21-tetrol 3,20,21-triacetate | C27H42O7

allopregnane-3?,17?,20?,21-tetrol 3,20,21-triacetate

  • Molecular FormulaC27H42O7
  • Average mass478.618 Da
  • Monoisotopic mass478.293060 Da
  • ChemSpider ID34992900
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3β,5α,20R)-17-Hydroxypregnan-3,20,21-triyl-triacetat [German] [ACD/IUPAC Name]
(3β,5α,20R)-17-Hydroxypregnane-3,20,21-triyl triacetate [ACD/IUPAC Name]
6199-84-4 [RN]
allopregnane-3?,17?,20?,21-tetrol 3,20,21-triacetate
Pregnane-3,17,20,21-tetrol, 3,20,21-triacetate, (3β,5α,20R)- [ACD/Index Name]
Triacétate de (3β,5α,20R)-17-hydroxyprégnane-3,20,21-triyle [French] [ACD/IUPAC Name]
ALLOPREGNANE-3β,17α,20β,21-TETROL 3,20,21-TRIACETATE

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

OX57AK1732 [DBID]
UNII:OX57AK1732 [DBID]
UNII-OX57AK1732 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.0±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.3±6.0 kJ/mol
Flash Point: 169.1±23.3 °C
Index of Refraction: 1.532
Molar Refractivity: 125.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3095.31
ACD/KOC (pH 5.5): 10970.86
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3095.31
ACD/KOC (pH 7.4): 10970.86
Polar Surface Area: 99 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 406.5±5.0 cm3

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