ChemSpider 2D Image | (1S,3S,6R,7R,10S,11R,16R,19S,20S,21S)-2,2,6,7,10,13,13,16,19,20-Decamethyl-22,23,24-trioxahexacyclo[19.2.2.0~1,6~.0~7,20~.0~10,19~.0~11,16~]pentacos-3-yl acetate | C34H56O5

(1S,3S,6R,7R,10S,11R,16R,19S,20S,21S)-2,2,6,7,10,13,13,16,19,20-Decamethyl-22,23,24-trioxahexacyclo[19.2.2.01,6.07,20.010,19.011,16]pentacos-3-yl acetate

  • Molecular FormulaC34H56O5
  • Average mass544.805 Da
  • Monoisotopic mass544.412781 Da
  • ChemSpider ID24689017

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,3S,6R,7R,10S,11R,16R,19S,20S,21S)-2,2,6,7,10,13,13,16,19,20-Decamethyl-22,23,24-trioxahexacyclo[19.2.2.01,6.07,20.010,19.011,16]pentacos-3-yl acetate [ACD/IUPAC Name]
(1S,3S,6R,7R,10S,11R,16R,19S,20S,21S)-2,2,6,7,10,13,13,16,19,20-Decamethyl-22,23,24-trioxahexacyclo[19.2.2.01,6.07,20.010,19.011,16]pentacos-3-yl-acetat [German] [ACD/IUPAC Name]
4a,7-(Epoxymethano)-4aH-benzo[c]phenanthro[2,1-e][1,2]dioxepin-3-ol, eicosahydro-4,4,7a,7b,9a,12,12,13b,15a,15b-decamethyl-, acetate, (3S,4aS,7S,7aS,7bS,9aR,13aR,13bS,15aR,15bR)- [ACD/Index Name]
Acétate de (1S,3S,6R,7R,10S,11R,16R,19S,20S,21S)-2,2,6,7,10,13,13,16,19,20-décaméthyl-22,23,24-trioxahexacyclo[19.2.2.01,6.07,20.010,19.011,16]pentacos-3-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1077275/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 540.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 220.6±30.2 °C
Index of Refraction: 1.533
Molar Refractivity: 154.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 10.69
ACD/LogD (pH 5.5): 10.34
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.34
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 54 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 41.5±5.0 dyne/cm
Molar Volume: 497.2±5.0 cm3

Click to predict properties on the Chemicalize site


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