ChemSpider 2D Image | (1R,2S,5S,8R,9R,11S)-2-[({6-Deoxy-3-O-[(2Z,4E)-2,4-hexadienoyl]-4-O-methyl-beta-D-altropyranosyl}oxy)methyl]-9-formyl-6-hydroxy-13-isopropyl-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-car boxylic acid | C33H46O10

(1R,2S,5S,8R,9R,11S)-2-[({6-Deoxy-3-O-[(2Z,4E)-2,4-hexadienoyl]-4-O-methyl-β-D-altropyranosyl}oxy)methyl]-9-formyl-6-hydroxy-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-car boxylic acid

  • Molecular FormulaC33H46O10
  • Average mass602.712 Da
  • Monoisotopic mass602.309082 Da
  • ChemSpider ID8027411

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 13 defined stereocentres

More details:

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

(1R,2S,5S,8R,9R,11S)-2-[({6-Deoxy-3-O-[(2Z,4E)-2,4-hexadienoyl]-4-O-methyl-β-D-altropyranosyl}oxy)methyl]-9-formyl-6-hydroxy-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-car boxylic acid [ACD/IUPAC Name]
(1R,2S,5S,8R,9R,11S)-2-[({6-Desoxy-3-O-[(2Z,4E)-2,4-hexadienoyl]-4-O-methyl-β-D-altropyranosyl}oxy)methyl]-9-formyl-6-hydroxy-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-car bonsäure [German] [ACD/IUPAC Name]
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 8a-[[[6-deoxy-4-O-methyl-3-O-[(2Z,4E)-1-oxo-2,4-hexadien-1-yl]-β-D-altropyranosyl]oxy]methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-6-hydroxy-7-methyl -3-(1-methylethyl)-, (1S,3aR,4R,4aR,7S,8aS)- [ACD/Index Name]
Acide (1R,2S,5S,8R,9R,11S)-2-[({6-désoxy-3-O-[(2Z,4E)-2,4-hexadienoyl]-4-O-méthyl-β-D-altropyranosyl}oxy)méthyl]-9-formyl-6-hydroxy-13-isopropyl-5-méthyltétracyclo[7.4.0.02,11.04,8]tridéc-12-èn 
e-1-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 722.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.6±6.0 kJ/mol
Flash Point: 224.8±26.4 °C
Index of Refraction: 1.582
Molar Refractivity: 156.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 14.03
ACD/KOC (pH 5.5): 73.64
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.66
Polar Surface Area: 149 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 467.5±5.0 cm3

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