ChemSpider 2D Image | Methyl [(1S,3S,4S,5S,10R,14S,15S,16R,18S,19S,20R,22S)-15,22-diacetoxy-5-(3-furyl)-3,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1~15,18~.0~1,10~.0~4,9~.0~10,14~.0~16 ,20~]docos-8-en-19-yl]acetate | C33H38O14

Methyl [(1S,3S,4S,5S,10R,14S,15S,16R,18S,19S,20R,22S)-15,22-diacetoxy-5-(3-furyl)-3,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016 ,20]docos-8-en-19-yl]acetate

  • Molecular FormulaC33H38O14
  • Average mass658.646 Da
  • Monoisotopic mass658.226135 Da
  • ChemSpider ID35517156

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

[(1S,3S,4S,5S,10R,14S,15S,16R,18S,19S,20R,22S)-15,22-Diacétoxy-5-(3-furyl)-3,16-dihydroxy-4,12,18,20-tétraméthyl-7-oxo-6,11,13,21-tétraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]do cos-8-én-19-yl]acétate de méthyle [French] [ACD/IUPAC Name]
9H-6,11b-Epoxy-8,10-methano-1H-cyclopenta[5,6][1,3]dioxolo[8,8a]naphtho[2,1-c]pyran-11-acetic acid, 8,15-bis(acetyloxy)-1-(3-furanyl)-3,7a,8,8a,10,11,11a,12,13,13a-decahydro-8a,13-dihydroxy-6,10,11a,1 3a-tetramethyl-3-oxo-, methyl ester, (1S,4bR,7aS,8S,8aR,10S,11S,11aR,11bS,13S,13aS,15S)- [ACD/Index Name]
Methyl [(1S,3S,4S,5S,10R,14S,15S,16R,18S,19S,20R,22S)-15,22-diacetoxy-5-(3-furyl)-3,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016 ,20]docos-8-en-19-yl]acetate [ACD/IUPAC Name]
Methyl-[(1S,3S,4S,5S,10R,14S,15S,16R,18S,19S,20R,22S)-15,22-diacetoxy-5-(3-furyl)-3,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016 ,20]docos-8-en-19-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 746.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 405.5±32.9 °C
Index of Refraction: 1.629
Molar Refractivity: 154.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.17
ACD/KOC (pH 5.5): 1415.80
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.16
ACD/KOC (pH 7.4): 1415.78
Polar Surface Area: 186 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 435.2±5.0 cm3

Click to predict properties on the Chemicalize site


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