ChemSpider 2D Image | (1S,4R,5R,10R,14S,15S,16R,18S,19S,20R,22S)-15-Acetoxy-12-sec-butyl-5-(3-furyl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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-22-yl (2E)-2-methyl-2-butenoate | C39H48O13

(1S,4R,5R,10R,14S,15S,16R,18S,19S,20R,22S)-15-Acetoxy-12-sec-butyl-5-(3-furyl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9 .010,14.016,20]docos-8-en-22-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC39H48O13
  • Average mass724.791 Da
  • Monoisotopic mass724.309509 Da
  • ChemSpider ID9882220

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 13 defined stereocentres

More details:

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

(1S,4R,5R,10R,14S,15S,16R,18S,19S,20R,22S)-15-Acetoxy-12-sec-butyl-5-(3-furyl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9 .010,14.016,20]docos-8-en-22-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(1S,4R,5R,10R,14S,15S,16R,18S,19S,20R,22S)-15-Acetoxy-12-sec-butyl-5-(3-furyl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9 .010,14.016,20]docos-8-en-22-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1S,4R,5R,10R,14S,15S,16R,18S,19S,20R,22S)-15-acétoxy-12-sec-butyl-5-(3-furyl)-16-hydroxy-19-(2-méthoxy-2-oxoéthyl)-4,18,20-triméthyl-7-oxo-6,11,13,21-tétraoxaheptacyclo[1 ;0.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-én-22-yle [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-(acetyloxy)-1-(3-furanyl)-3,7a,8,8a,10,11,11a,12,13,13a-decahydro-8a-hydroxy-10,11a,13a-trimethyl- 15-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-6-(1-methylpropyl)-3-oxo-, methyl ester, (1R,4bR,7aS,8S,8aR,10S,11S,11aR,11bS,13aR,15S)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 752.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.1±3.0 kJ/mol
Flash Point: 408.9±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 180.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 7.84
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 41471.22
ACD/KOC (pH 5.5): 70301.77
ACD/LogD (pH 7.4): 6.38
ACD/BCF (pH 7.4): 41470.77
ACD/KOC (pH 7.4): 70301.00
Polar Surface Area: 166 Å2
Polarizability: 71.6±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 527.2±5.0 cm3

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