ChemSpider 2D Image | (1R,2S,3R,5Z)-5-{(2E)-2-[(1R,7aR)-1-(2,10-Dihydroxy-2,10-dimethyl-6-undecanyl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-2-(3-hydroxypropoxy)-4-methylene-1,3-cyclohexanediol (non-preferred nam e) | C35H60O6

(1R,2S,3R,5Z)-5-{(2E)-2-[(1R,7aR)-1-(2,10-Dihydroxy-2,10-dimethyl-6-undecanyl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-2-(3-hydroxypropoxy)-4-methylene-1,3-cyclohexanediol (non-preferred nam e)

  • Molecular FormulaC35H60O6
  • Average mass576.847 Da
  • Monoisotopic mass576.438965 Da
  • ChemSpider ID23195397

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1R,2S,3R,5Z)-5-{(2E)-2-[(1R,7aR)-1-(2,10-Dihydroxy-2,10-dimethyl-6-undecanyl)-7a-methyloctahydro-4H-inden-4-yliden]ethyliden}-2-(3-hydroxypropoxy)-4-methylen-1,3-cyclohexandiol [German] [ACD/IUPAC Name]
(1R,2S,3R,5Z)-5-{(2E)-2-[(1R,7aR)-1-(2,10-Dihydroxy-2,10-dimethyl-6-undecanyl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-2-(3-hydroxypropoxy)-4-methylene-1,3-cyclohexanediol (non-preferred nam e) [ACD/IUPAC Name]
(1R,2S,3R,5Z)-5-{(2E)-2-[(1R,7aR)-1-(2,10-Dihydroxy-2,10-diméthyl-6-undécanyl)-7a-méthyloctahydro-4H-indén-4-ylidène]éthylidène}-2-(3-hydroxypropoxy)-4-méthylène-1,3-cyclohexanediol (non-preferred nam e) [French] [ACD/IUPAC Name]
(1R,2S,3R,5Z)-5-{(2E)-2-[(1R,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol (non-preferred name)
1,3-Cyclohexanediol, 2-(3-hydroxypropoxy)-4-methylene-5-[(2E)-2-[(1R,7aR)-octahydro-1-[5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-methylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,2S,3R,5Z)- [ACD/Index Name]
(3S,4R)-5-((R)-2-{(3aR,4R)-1-[5-Hydroxy-1-(4-hydroxy-4-methyl-pentyl)-5-methyl-hexyl]-7a-methyl-octahydro-inden-4-ylidene}-ethylidene)-2-(3-hydroxy-propoxy)-4-methylene-cyclohexane-1,3-diol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL321239/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 726.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.2±6.0 kJ/mol
Flash Point: 393.2±32.9 °C
Index of Refraction: 1.550
Molar Refractivity: 166.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 12863.32
ACD/KOC (pH 5.5): 30413.28
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 12863.31
ACD/KOC (pH 7.4): 30413.24
Polar Surface Area: 110 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 522.0±5.0 cm3

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