ChemSpider 2D Image | (2S,3R,6R,7S,8S,9R,10S)-9-{[(3R,4S,6R)-4-Amino-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-[(2R,3R)-2,3-dihydroxy-2-pentanyl]-7-{[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2 -yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one | C35H61NO12

(2S,3R,6R,7S,8S,9R,10S)-9-{[(3R,4S,6R)-4-Amino-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-[(2R,3R)-2,3-dihydroxy-2-pentanyl]-7-{[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2 -yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one

  • Molecular FormulaC35H61NO12
  • Average mass687.858 Da
  • Monoisotopic mass687.419373 Da
  • ChemSpider ID8387576

  • defined stereocentres - 15 of 17 defined stereocentres

More details:

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

(2S,3R,6R,7S,8S,9R,10S)-9-{[(3R,4S,6R)-4-Amino-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-[(2R,3R)-2,3-dihydroxy-2-pentanyl]-7-{[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2 -yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-on [German] [ACD/IUPAC Name]
(2S,3R,6R,7S,8S,9R,10S)-9-{[(3R,4S,6R)-4-Amino-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-[(2R,3R)-2,3-dihydroxy-2-pentanyl]-7-{[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2 -yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one [ACD/IUPAC Name]
(2S,3R,6R,7S,8S,9R,10S)-9-{[(3R,4S,6R)-4-Amino-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-3-[(2R,3R)-2,3-dihydroxy-2-pentanyl]-7-{[(4R,5S,6S)-5-hydroxy-4-méthoxy-4,6-diméthyltétrahydro-2H-pyran-2 -yl]oxy}-2,6,8,10,12-pentaméthyl-4,13-dioxabicyclo[8.2.1]tridéc-1(12)-én-5-one [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 807.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.6±6.0 kJ/mol
Flash Point: 441.9±34.3 °C
Index of Refraction: 1.548
Molar Refractivity: 177.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.29
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 2.47
ACD/KOC (pH 7.4): 29.26
Polar Surface Area: 189 Å2
Polarizability: 70.2±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 558.0±5.0 cm3

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