Found 1 result

Search term: C1[C@]2([C@@H](C[C@H]([C@H]1O)O)C(=O)C=C1[C@@H]2CC=C2C1(CC[C@@H]2[C@@]([C@H](O)CCC(C)CO)(C)O)C)C (Found by conversion of search term to chemical structure (connectivity match))
ChemSpider 2D Image | (2beta,3beta,9xi,10xi,14xi,17xi,22R)-2,3,20,22,26-Pentahydroxy-14-methyl-18-norcholesta-7,12-dien-6-one | C27H42O6

(2β,3β,9ξ,10ξ,14ξ,17ξ,22R)-2,3,20,22,26-Pentahydroxy-14-methyl-18-norcholesta-7,12-dien-6-one

  • Molecular FormulaC27H42O6
  • Average mass462.619 Da
  • Monoisotopic mass462.298126 Da
  • ChemSpider ID28284646

  • defined stereocentres - 4 of 10 defined stereocentres

More details:

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(2β,3β,9ξ,10ξ,14ξ,17ξ,22R)-2,3,20,22,26-Pentahydroxy-14-methyl-18-norcholesta-7,12-dien-6-on [German] [ACD/IUPAC Name]
(2β,3β,9ξ,10ξ,14ξ,17ξ,22R)-2,3,20,22,26-Pentahydroxy-14-methyl-18-norcholesta-7,12-dien-6-one [ACD/IUPAC Name]
(2β,3β,9ξ,10ξ,14ξ,17ξ,22R)-2,3,20,22,26-Pentahydroxy-14-méthyl-18-norcholesta-7,12-dién-6-one [French] [ACD/IUPAC Name]
Gona-7,12-dien-6-one, 2,3-dihydroxy-10,14-dimethyl-17-[(1R,2R)-1,2,6-trihydroxy-1,5-dimethylhexyl]-, (2β,3β)- [ACD/Index Name]
(20R,22R)-2b,3b,20,22,26-pentahydroxycholestan-7,12-dien-6-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 695.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.4±6.0 kJ/mol
Flash Point: 388.1±28.0 °C
Index of Refraction: 1.594
Molar Refractivity: 125.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.73
ACD/KOC (pH 5.5): 177.36
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.73
ACD/KOC (pH 7.4): 177.36
Polar Surface Area: 118 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 370.9±5.0 cm3

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