ChemSpider 2D Image | (2S)-2-[(3aR,5aR,6S)-8-Formyl-6-hydroxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]inden-1-yl]propyl (9Z,12Z)-9,12-octadecadienoate | C38H58O4

(2S)-2-[(3aR,5aR,6S)-8-Formyl-6-hydroxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]inden-1-yl]propyl (9Z,12Z)-9,12-octadecadienoate

  • Molecular FormulaC38H58O4
  • Average mass578.865 Da
  • Monoisotopic mass578.433533 Da
  • ChemSpider ID78437062

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-2-[(3aR,5aR,6S)-8-Formyl-6-hydroxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]inden-1-yl]propyl (9Z,12Z)-9,12-octadecadienoate [ACD/IUPAC Name]
(2S)-2-[(3aR,5aR,6S)-8-Formyl-6-hydroxy-3a,5a-dimethyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]inden-1-yl]propyl-(9Z,12Z)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
(9Z,12Z)-9,12-Octadécadiénoate de (2S)-2-[(3aR,5aR,6S)-8-formyl-6-hydroxy-3a,5a-diméthyl-2,3,3a,4,5,5a,6,7-octahydrocyclohepta[e]indén-1-yl]propyle [French] [ACD/IUPAC Name]
9,12-Octadecadienoic acid, (2S)-2-[(3aR,5aR,6S)-8-formyl-2,3,3a,4,5,5a,6,7-octahydro-6-hydroxy-3a,5a-dimethylcyclohept[e]inden-1-yl]propyl ester, (9Z,12Z)- [ACD/Index Name]
19-O-linoleoylsarcodonin A

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

Density: 1.0±0.1 g/cm3
Boiling Point: 684.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.8±6.0 kJ/mol
Flash Point: 201.7±25.0 °C
Index of Refraction: 1.538
Molar Refractivity: 174.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 11.22
ACD/LogD (pH 5.5): 10.63
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.63
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 64 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 556.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement