ChemSpider 2D Image | (9S,10S,12S,13S,14Z,19S,20R)-9,10,12,13-Tetrahydroxy-4,19-dimethyl-8,11,17-tris(methylene)-20-{(2R,3S)-3-[(2S)-2-pentanyl]-2-oxiranyl}oxacycloicosa-3,5,14-trien-2-one | C31H46O7

(9S,10S,12S,13S,14Z,19S,20R)-9,10,12,13-Tetrahydroxy-4,19-dimethyl-8,11,17-tris(methylene)-20-{(2R,3S)-3-[(2S)-2-pentanyl]-2-oxiranyl}oxacycloicosa-3,5,14-trien-2-one

  • Molecular FormulaC31H46O7
  • Average mass530.693 Da
  • Monoisotopic mass530.324341 Da
  • ChemSpider ID4946991
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(9S,10S,12S,13S,14Z,19S,20R)-9,10,12,13-Tetrahydroxy-4,19-dimethyl-8,11,17-trimethylen-20-{(2R,3S)-3-[(2S)-2-pentanyl]-2-oxiranyl}oxacycloicosa-3,5,14-trien-2-on [German] [ACD/IUPAC Name]
(9S,10S,12S,13S,14Z,19S,20R)-9,10,12,13-Tétrahydroxy-4,19-diméthyl-8,11,17-triméthylène-20-{(2R,3S)-3-[(2S)-2-pentanyl]-2-oxiranyl}oxacycloicosa-3,5,14-trién-2-one [French] [ACD/IUPAC Name]
(9S,10S,12S,13S,14Z,19S,20R)-9,10,12,13-Tetrahydroxy-4,19-dimethyl-8,11,17-tris(methylene)-20-{(2R,3S)-3-[(2S)-2-pentanyl]-2-oxiranyl}oxacycloicosa-3,5,14-trien-2-one [ACD/IUPAC Name]
Oxacycloeicosa-3,5,14-trien-2-one, 9,10,12,13-tetrahydroxy-4,19-dimethyl-20-[(2R,3S)-3-[(1S)-1-methylbutyl]oxiranyl]-8,11,17-tris(methylene)-, (9S,10S,12S,13S,14Z,19S,20R)- [ACD/Index Name]
106463-75-6 [RN]
424828-97-7 [RN]
amphidinolide A
Oxacycloeicosa-3,5,14-trien-2-one, 9,10,12,13-tetrahydroxy-4,19-dimethyl-20-((2R,3S)-3-((1S)-1-methylbutyl)oxiranyl)-8,11,17-tris(methylene)-, (3E,5E,9S,10S,12S,13S,14E,19S,20R)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 706.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.1±6.0 kJ/mol
Flash Point: 221.9±26.4 °C
Index of Refraction: 1.553
Molar Refractivity: 149.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 329.37
ACD/KOC (pH 5.5): 2206.80
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 329.37
ACD/KOC (pH 7.4): 2206.80
Polar Surface Area: 120 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 466.4±5.0 cm3

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