ChemSpider 2D Image | Methyl (1S,1'R,2R,3R,3'S,5R,6S,7S,7'S,8S,9'R,11R,11'R,15S,17R,18R)-3,7,17-trihydroxy-1',6-dimethyl-15-{[(2E)-2-methyl-2-butenoyl]oxy}-12-oxo-2',4,6',8',9,13-hexaoxaspiro[pentacyclo[9.3.3.1~1,8~.0~2,6~ .0~11,18~]octadecane-5,12'-tetracyclo[7.2.1.0~3,7~.0~3,11~]dodecane]-4'-ene-3-carboxylate | C32H38O14

Methyl (1S,1'R,2R,3R,3'S,5R,6S,7S,7'S,8S,9'R,11R,11'R,15S,17R,18R)-3,7,17-trihydroxy-1',6-dimethyl-15-{[(2E)-2-methyl-2-butenoyl]oxy}-12-oxo-2',4,6',8',9,13-hexaoxaspiro[pentacyclo[9.3.3.11,8.02,6 .011,18]octadecane-5,12'-tetracyclo[7.2.1.03,7.03,11]dodecane]-4'-ene-3-carboxylate

  • Molecular FormulaC32H38O14
  • Average mass646.636 Da
  • Monoisotopic mass646.226135 Da
  • ChemSpider ID31147431

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 defined stereocentres

More details:

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

Methyl (1S,1'R,2R,3R,3'S,5R,6S,7S,7'S,8S,9'R,11R,11'R,15S,17R,18R)-3,7,17-trihydroxy-1',6-dimethyl-15-{[(2E)-2-methyl-2-butenoyl]oxy}-12-oxo-2',4,6',8',9,13-hexaoxaspiro[pentacyclo[9.3.3.11,8.02,6 .011,18]octadecane-5,12'-tetracyclo[7.2.1.03,7.03,11]dodecane]-4'-ene-3-carboxylate [ACD/IUPAC Name]

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: 1.660
Molar Refractivity: 150.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.82
ACD/KOC (pH 5.5): 73.03
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.81
ACD/KOC (pH 7.4): 72.78
Polar Surface Area: 186 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 76.5±5.0 dyne/cm
Molar Volume: 406.8±5.0 cm3

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