ChemSpider 2D Image | (3R,4R,6R,8S,10R,12R,14R,16S,17Z,21E,25E,27S,28S)-4,6,8,10,12,14,15,16,27-Nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one | C33H54O12

(3R,4R,6R,8S,10R,12R,14R,16S,17Z,21E,25E,27S,28S)-4,6,8,10,12,14,15,16,27-Nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one

  • Molecular FormulaC33H54O12
  • Average mass642.775 Da
  • Monoisotopic mass642.361511 Da
  • ChemSpider ID78443231

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(3R,4R,6R,8S,10R,12R,14R,16S,17Z,21E,25E,27S,28S)-4,6,8,10,12,14,15,16,27-Nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-on [German] [ACD/IUPAC Name]
(3R,4R,6R,8S,10R,12R,14R,16S,17Z,21E,25E,27S,28S)-4,6,8,10,12,14,15,16,27-Nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyloxacyclooctacosa-17,19,21,23,25-pentaen-2-one [ACD/IUPAC Name]
(3R,4R,6R,8S,10R,12R,14R,16S,17Z,21E,25E,27S,28S)-4,6,8,10,12,14,15,16,27-Nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-diméthyloxacyclooctacosa-17,19,21,23,25-pentaén-2-one [French] [ACD/IUPAC Name]
1'14-dihydroxyisochainin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 904.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.3±6.0 kJ/mol
Flash Point: 279.7±27.8 °C
Index of Refraction: 1.550
Molar Refractivity: 168.0±0.3 cm3
#H bond acceptors: 12
#H bond donors: 10
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.97
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.97
Polar Surface Area: 229 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 527.7±3.0 cm3

Click to predict properties on the Chemicalize site


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