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Search term: 78436983 (Found by CSID)
ChemSpider 2D Image | Methyl (1'S,2R,4'R,5'S,7'S,8'S,13'R,15'S,17'R,18'R)-18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methyl-2-buten-1-yl)-4-oxo-4H,15'H-spiro[1,3-benzodioxine-2,19'-[2,3,6]trioxahexacyclo[13.3.1.0~ 1,11~.0~4,10~.0~5,7~.0~13,18~]nonadeca[9,11]diene]-15'-carboxylate | C32H33ClO11

Methyl (1'S,2R,4'R,5'S,7'S,8'S,13'R,15'S,17'R,18'R)-18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methyl-2-buten-1-yl)-4-oxo-4H,15'H-spiro[1,3-benzodioxine-2,19'-[2,3,6]trioxahexacyclo[13.3.1.0 1,11.04,10.05,7.013,18]nonadeca[9,11]diene]-15'-carboxylate

  • Molecular FormulaC32H33ClO11
  • Average mass629.051 Da
  • Monoisotopic mass628.171143 Da
  • ChemSpider ID78436983

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

Methyl (1'S,2R,4'R,5'S,7'S,8'S,13'R,15'S,17'R,18'R)-18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methyl-2-buten-1-yl)-4-oxo-4H,15'H-spiro[1,3-benzodioxine-2,19'-[2,3,6]trioxahexacyclo[13.3.1.0 1,11.04,10.05,7.013,18]nonadeca[9,11]diene]-15'-carboxylate [ACD/IUPAC Name]
Chloropupukeanolide B

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 152.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3712.15
ACD/KOC (pH 5.5): 12442.54
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 1727.51
ACD/KOC (pH 7.4): 5790.33
Polar Surface Area: 154 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 77.3±5.0 dyne/cm
Molar Volume: 397.1±5.0 cm3

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