Found 1 result

Search term: 78438635 (Found by CSID)
ChemSpider 2D Image | Methyl (1S,3S,6R,7S)-7-chloro-4-[(1R,2R,5S,6S)-2-[(2,6-dihydroxy-4-methylbenzoyl)oxy]-5-hydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-8-methoxy-6-methyl-2-oxotricyclo[ 4.3.1.0~3,7~]deca-4,8-diene-1-carboxylate | C33H35ClO11

Methyl (1S,3S,6R,7S)-7-chloro-4-[(1R,2R,5S,6S)-2-[(2,6-dihydroxy-4-methylbenzoyl)oxy]-5-hydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-8-methoxy-6-methyl-2-oxotricyclo[ 4.3.1.03,7]deca-4,8-diene-1-carboxylate

  • Molecular FormulaC33H35ClO11
  • Average mass643.077 Da
  • Monoisotopic mass642.186768 Da
  • ChemSpider ID78438635

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3S,6R,7S)-7-Chloro-4-[(1R,2R,5S,6S)-2-[(2,6-dihydroxy-4-méthylbenzoyl)oxy]-5-hydroxy-1-(3-méthyl-2-butén-1-yl)-7-oxabicyclo[4.1.0]hept-3-én-3-yl]-3-hydroxy-8-méthoxy-6-méthyl-2-oxotricyclo[4.3.1.0 ;3,7]déca-4,8-diène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
1,5-Methano-5H-indene-5-carboxylic acid, 7a-chloro-2-[(1R,2R,5S,6S)-2-[(2,6-dihydroxy-4-methylbenzoyl)oxy]-5-hydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-1,3a,4,7a-tetrahydro-1 -hydroxy-7-methoxy-3a-methyl-8-oxo-, methyl ester, (1S,3aR,5S,7aS)- [ACD/Index Name]
Methyl (1S,3S,6R,7S)-7-chloro-4-[(1R,2R,5S,6S)-2-[(2,6-dihydroxy-4-methylbenzoyl)oxy]-5-hydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-8-methoxy-6-methyl-2-oxotricyclo[ ;4.3.1.03,7]deca-4,8-diene-1-carboxylate [ACD/IUPAC Name]
Methyl-(1S,3S,6R,7S)-7-chlor-4-[(1R,2R,5S,6S)-2-[(2,6-dihydroxy-4-methylbenzoyl)oxy]-5-hydroxy-1-(3-methyl-2-buten-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-8-methoxy-6-methyl-2-oxotricyclo[4 ;.3.1.03,7]deca-4,8-dien-1-carboxylat [German] [ACD/IUPAC Name]
chloropupukeananin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 789.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.4±3.0 kJ/mol
Flash Point: 431.0±32.9 °C
Index of Refraction: 1.669
Molar Refractivity: 158.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4784.63
ACD/KOC (pH 5.5): 14928.38
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2327.50
ACD/KOC (pH 7.4): 7261.95
Polar Surface Area: 172 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 74.3±5.0 dyne/cm
Molar Volume: 424.9±5.0 cm3

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