ChemSpider 2D Image | rel-1,2-Dihydro-5-hydroxy-9'S-methyl-6alpha,7alpha-epoxy-12beta-acetoxy-9,13,14-ortho-1alpha-decenoate-resiniferonol-10'-oic acid | C32H46O10

rel-1,2-Dihydro-5-hydroxy-9'S-methyl-6α,7α-epoxy-12β-acetoxy-9,13,14-ortho-1α-decenoate-resiniferonol-10'-oic acid

  • Molecular FormulaC32H46O10
  • Average mass590.702 Da
  • Monoisotopic mass590.309082 Da
  • ChemSpider ID35518441

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(1R,2R,3R,4S,5R,6S,7S,9R,10S,11S,13S,14R,15S,23R,25R)-10,11-Dihydroxy-9-(hydroxymethyl)-4-isopropenyl-2,13,15-trimethyl-12-oxo-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011, 25]heptacos-3-yl acetate [ACD/IUPAC Name]
(1R,2R,3R,4S,5R,6S,7S,9R,10S,11S,13S,14R,15S,23R,25R)-10,11-Dihydroxy-9-(hydroxymethyl)-4-isopropenyl-2,13,15-trimethyl-12-oxo-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011, 25]heptacos-3-yl-acetat [German] [ACD/IUPAC Name]
12H-2,15:2,16-Diepoxybenz[7,8]oxireno[5,6]azuleno[8,1-bc]oxacyclotridecin-12-one, 17-(acetyloxy)eicosahydro-12a,13-dihydroxy-13a-(hydroxymethyl)-10,11,18-trimethyl-16-(1-methylethenyl)-, (2R,10S,10aR, 11S,12aS,13S,13aR,14aS,14bS,15R,16S,17R,18R,18aR,18bR)- [ACD/Index Name]
Acétate de (1R,2R,3R,4S,5R,6S,7S,9R,10S,11S,13S,14R,15S,23R,25R)-10,11-dihydroxy-9-(hydroxyméthyl)-4-isopropényl-2,13,15-triméthyl-12-oxo-8,24,26,27-tétraoxaheptacyclo[12.10.1.14,23.15,23.01,6.0 7,9.011,25]heptacos-3-yle [French] [ACD/IUPAC Name]
rel-1,2-Dihydro-5-hydroxy-9'S-methyl-6α,7α-epoxy-12β-acetoxy-9,13,14-ortho-1α-decenoate-resiniferonol-10'-oic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 713.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.1±6.0 kJ/mol
Flash Point: 225.3±26.4 °C
Index of Refraction: 1.594
Molar Refractivity: 148.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 7.30
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23685.40
ACD/KOC (pH 5.5): 47080.24
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 23684.49
ACD/KOC (pH 7.4): 47078.43
Polar Surface Area: 144 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 438.4±5.0 cm3

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