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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](O[C@H](O1)c1oc(cc1)CO)CCC(C)(C)O)O)C)C (Found by conversion of search term to chemical structure (connectivity match))
ChemSpider 2D Image | (2beta,3beta,5beta,9xi,17beta)-2,3,14-Trihydroxy-17-{(2R,5R)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)-2-furyl]-4-methyl-1,3-dioxolan-4-yl}androst-7-en-6-one | C33H48O9

(2β,3β,5β,9ξ,17β)-2,3,14-Trihydroxy-17-{(2R,5R)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)-2-furyl]-4-methyl-1,3-dioxolan-4-yl}androst-7-en-6-one

  • Molecular FormulaC33H48O9
  • Average mass588.729 Da
  • Monoisotopic mass588.329834 Da
  • ChemSpider ID28284975

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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(2β,3β,5β,9ξ,17β)-2,3,14-Trihydroxy-17-{(2R,5R)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)-2-furyl]-4-methyl-1,3-dioxolan-4-yl}androst-7-en-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,9ξ,17β)-2,3,14-Trihydroxy-17-{(2R,5R)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)-2-furyl]-4-methyl-1,3-dioxolan-4-yl}androst-7-en-6-one [ACD/IUPAC Name]
(2β,3β,5β,9ξ,17β)-2,3,14-Trihydroxy-17-{(2R,5R)-5-(3-hydroxy-3-méthylbutyl)-2-[5-(hydroxyméthyl)-2-furyl]-4-méthyl-1,3-dioxolan-4-yl}androst-7-én-6-one [French] [ACD/IUPAC Name]
Androst-7-en-6-one, 2,3,14-trihydroxy-17-[(2R,5R)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)-2-furanyl]-4-methyl-1,3-dioxolan-4-yl]-, (2β,3β,5β,9ξ,17β)- [ACD/Index Name]
serfurosterone A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 741.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 402.1±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 154.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.34
ACD/KOC (pH 5.5): 158.88
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.34
ACD/KOC (pH 7.4): 158.88
Polar Surface Area: 150 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 63.5±5.0 dyne/cm
Molar Volume: 444.2±5.0 cm3

Click to predict properties on the Chemicalize site


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