Found 1 result

Search term: C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC[C@]2([C@]1(CC[C@@H]2[C@]1(C)[C@H](OC(O1)(C)C)CC(C(C)(C)O)CC)O)C)C (Found by conversion of search term to chemical structure (connectivity match))
ChemSpider 2D Image | (2beta,3beta,5beta,17beta)-17-{(4R,5R)-5-[(2R)-2-Ethyl-3-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl}-2,3,14-trihydroxyandrost-7-en-6-one | C32H52O7

(2β,3β,5β,17β)-17-{(4R,5R)-5-[(2R)-2-Ethyl-3-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl}-2,3,14-trihydroxyandrost-7-en-6-one

  • Molecular FormulaC32H52O7
  • Average mass548.751 Da
  • Monoisotopic mass548.371277 Da
  • ChemSpider ID28526013

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2β,3β,5β,17β)-17-{(4R,5R)-5-[(2R)-2-Ethyl-3-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl}-2,3,14-trihydroxyandrost-7-en-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,17β)-17-{(4R,5R)-5-[(2R)-2-Ethyl-3-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl}-2,3,14-trihydroxyandrost-7-en-6-one [ACD/IUPAC Name]
(2β,3β,5β,17β)-17-{(4R,5R)-5-[(2R)-2-Éthyl-3-hydroxy-3-méthylbutyl]-2,2,4-triméthyl-1,3-dioxolan-4-yl}-2,3,14-trihydroxyandrost-7-én-6-one [French] [ACD/IUPAC Name]
Androst-7-en-6-one, 17-[(4R,5R)-5-[(2R)-2-ethyl-3-hydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,14-trihydroxy-, (2β,3β,5β,17β)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 655.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.6±6.0 kJ/mol
Flash Point: 202.3±25.0 °C
Index of Refraction: 1.570
Molar Refractivity: 149.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.94
ACD/KOC (pH 5.5): 1201.96
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.94
ACD/KOC (pH 7.4): 1201.96
Polar Surface Area: 116 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 455.3±5.0 cm3

Click to predict properties on the Chemicalize site


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