ChemSpider 2D Image | (2Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-Hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.1~15,18~.0~1,13~.0~3,7~.0~3,10~.0~21,25~]pentacos-12-en-17-yl]-2-meth ylacrylic acid | C29H34O10

(2Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-Hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-meth ylacrylic acid

  • Molecular FormulaC29H34O10
  • Average mass542.574 Da
  • Monoisotopic mass542.215210 Da
  • ChemSpider ID24667328

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-Hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-meth ;ylacrylic acid [ACD/IUPAC Name]
(2Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-Hydroxy-9,9,19,21-tetramethyl-5,14,20-trioxo-4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-en-17-yl]-2-meth ;ylacrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-3-[(2R,2aS,3R,4aS,6aS,7aR,10aR,12aS,15aS,15bS)-2,2a,3,4,4a,5,6,10,10a,12,12a,13,15,15b-tetradecahydro-3-hydroxy-3,4a,12,12-tetramethyl-4,9,15-trioxo-6a,15a-epoxy-7H,9H-1,8,1 1-trioxacyclopenta[c]pentaleno[1',6':4,5,6]cyclooct[1,2-f]azulen-2-yl]-, (2Z)- [ACD/Index Name]
Acide (2Z)-3-[(1S,3R,7R,10S,15S,17R,18S,19R,21S,25S)-19-hydroxy-9,9,19,21-tétraméthyl-5,14,20-trioxo-4,8,16,24-tétraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-12-én-17-yl]- 2-méthylacrylique [French] [ACD/IUPAC Name]
SCHIRUBRIDILACTONE B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 811.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.3±6.0 kJ/mol
Flash Point: 270.9±27.8 °C
Index of Refraction: 1.633
Molar Refractivity: 131.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.55
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 67.1±5.0 dyne/cm
Molar Volume: 369.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement