ChemSpider 2D Image | (1a,3b,5Z,7E)20-(4-hydroxy-4-methylpentyl)-21-nor-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol | C32H54O4

(1a,3b,5Z,7E)20-(4-hydroxy-4-methylpentyl)-21-nor-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol

  • Molecular FormulaC32H54O4
  • Average mass502.769 Da
  • Monoisotopic mass502.402222 Da
  • ChemSpider ID8611544
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1a,3b,5Z,7E)20-(4-hydroxy-4-methylpentyl)-21-nor-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol
(1R,3S,5Z)-5-{(2E)-2-[(1R,3aS,7aR)-1-(2,10-Dihydroxy-2,10-dimethyl-6-undecanyl)-7a-methyloctahydro-4H-inden-4-yliden]ethyliden}-4-methylen-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,3S,5Z)-5-{(2E)-2-[(1R,3aS,7aR)-1-(2,10-Dihydroxy-2,10-dimethyl-6-undecanyl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol [ACD/IUPAC Name]
(1R,3S,5Z)-5-{(2E)-2-[(1R,3aS,7aR)-1-(2,10-Dihydroxy-2,10-diméthyl-6-undécanyl)-7a-méthyloctahydro-4H-indén-4-ylidène]éthylidène}-4-méthylène-1,3-cyclohexanediol [French] [ACD/IUPAC Name]
(1R,3S,5Z)-5-{(2E)-2-[(1R,3aS,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (non-preferred name)
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-methylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
21-Nor-9,10-Secocholesta-5,7,10(19)-Triene-1,3,25-Triol, 20-(4-Hydroxy-4-Methylpentyl)-, (1a,3b,5z,7e)
5-(2-{1-[5-Hydroxy-1-(4-hydroxy-4-methyl-pentyl)-5-methyl-hexyl]-7a-methyl-octahydro-inden-4-ylidene}-ethylidene)-4-methylene-cyclohexane-1,3-diol
BIV

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

Density: 1.1±0.1 g/cm3
Boiling Point: 643.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.8±6.0 kJ/mol
Flash Point: 259.5±26.1 °C
Index of Refraction: 1.547
Molar Refractivity: 149.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29062.29
ACD/KOC (pH 5.5): 54505.00
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29062.29
ACD/KOC (pH 7.4): 54505.00
Polar Surface Area: 81 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 470.1±5.0 cm3

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