ChemSpider 2D Image | (1R,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-Dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1~3,7~.1~11,15~]nonacos- 8-en-12-yl octanoate | C42H64O14

(1R,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-Dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos- 8-en-12-yl octanoate

  • Molecular FormulaC42H64O14
  • Average mass792.949 Da
  • Monoisotopic mass792.429626 Da
  • ChemSpider ID128442738

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-Dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethyliden)-10,10-dimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8 ;-en-12-yl-octanoat [German] [ACD/IUPAC Name]
(1R,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-Dihydroxy-17-(hydroxymethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos- 8-en-12-yl octanoate [ACD/IUPAC Name]
Octanoate de (1R,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxyméthyl)-5,13-bis(2-méthoxy-2-oxoéthylidène)-10,10-diméthyl-19-oxo-18,27,28,29-tétraoxatétracyclo[21.3.1.13,7.111 ,15]nonacos-8-én-12-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4529247/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 882.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.8±6.0 kJ/mol
Flash Point: 256.6±27.8 °C
Index of Refraction: 1.551
Molar Refractivity: 204.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7608.10
ACD/KOC (pH 5.5): 20883.73
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7606.81
ACD/KOC (pH 7.4): 20880.20
Polar Surface Area: 194 Å2
Polarizability: 81.2±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 642.1±5.0 cm3

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