ChemSpider 2D Image | (4aS,7R)-7-Hydroxy-3-{(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-2-heptanyl]cyclopentyl}-4a-methyl-4a,5,6,7-tetrahydro-1,4-naphthalenedione | C27H42O4

(4aS,7R)-7-Hydroxy-3-{(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-2-heptanyl]cyclopentyl}-4a-methyl-4a,5,6,7-tetrahydro-1,4-naphthalenedione

  • Molecular FormulaC27H42O4
  • Average mass430.620 Da
  • Monoisotopic mass430.308319 Da
  • ChemSpider ID23314425

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(4aS,7R)-7-Hydroxy-3-{(1R,2R,3R)-2-(2-hydroxyéthyl)-2-méthyl-3-[(2R)-6-méthyl-2-heptanyl]cyclopentyl}-4a-méthyl-4a,5,6,7-tétrahydro-1,4-naphtalènedione [French] [ACD/IUPAC Name]
(4aS,7R)-7-Hydroxy-3-{(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-2-heptanyl]cyclopentyl}-4a-methyl-4a,5,6,7-tetrahydro-1,4-naphthalenedione [ACD/IUPAC Name]
(4aS,7R)-7-Hydroxy-3-{(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-2-heptanyl]cyclopentyl}-4a-methyl-4a,5,6,7-tetrahydro-1,4-naphthalindion [German] [ACD/IUPAC Name]
(4aS,7R)-7-hydroxy-3-{(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl}-4a-methyl-4a,5,6,7-tetrahydronaphthalene-1,4-dione
1,4-Naphthalenedione, 2-[(1R,2R,3R)-3-[(1R)-1,5-dimethylhexyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6,7,8,8a-tetrahydro-6-hydroxy-8a-methyl-, (6R,8aS)- [ACD/Index Name]
1015763-02-6 [RN]
3[α],11-dihydroxy-9,11-seco-cholest-4,7-dien-6,9-dione
3α,11-dihydroxy-9,11-seco-cholest-4,7-dien-6,9-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL401943/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.0±6.0 kJ/mol
Flash Point: 315.8±26.6 °C
Index of Refraction: 1.541
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3449.44
ACD/KOC (pH 5.5): 11855.35
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3449.43
ACD/KOC (pH 7.4): 11855.33
Polar Surface Area: 75 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 393.1±5.0 cm3

Click to predict properties on the Chemicalize site


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