ChemSpider 2D Image | 2-[(1R)-3-{[(3R,4S,5R,8S,9S,12R)-12-{(2S,3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxo-3-tridecanyl]oxy}-1-hydroxy-3
-oxopropyl]-3-methylsuccinic acid (non-preferred name) | C41H70O14

2-[(1R)-3-{[(3R,4S,5R,8S,9S,12R)-12-{(2S,3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxo-3-tridecanyl]oxy}-1-hydroxy-3 -oxopropyl]-3-methylsuccinic acid (non-preferred name)

  • Molecular FormulaC41H70O14
  • Average mass786.986 Da
  • Monoisotopic mass786.476563 Da
  • ChemSpider ID61715505
  • defined stereocentres - 13 of 15 defined stereocentres


More details:






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

(2R,3S)-2-[(1R)-3-{[(3R,4S,5R,8S,9S,12R)-12-{(2S,3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxo-3-tridecanyl]oxy}-1-h ydroxy-3-oxopropyl]-3-methylbernsteinsäure (non-preferred name) [German] [ACD/IUPAC Name]
(2R,3S)-2-[(1R)-3-{[(3R,4S,5R,8S,9S,12R)-12-{(2S,3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxo-3-tridecanyl]oxy}-1-h ydroxy-3-oxopropyl]-3-methylsuccinic acid (non-preferred name) [ACD/IUPAC Name]
2-[(1R)-3-{[(3R,4S,5R,8S,9S,12R)-12-{(2S,3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxo-3-tridecanyl]oxy}-1-hydroxy-3 -oxopropyl]-3-methylbernsteinsäure (non-preferred name) [German] [ACD/IUPAC Name]
2-[(1R)-3-{[(3R,4S,5R,8S,9S,12R)-12-{(2S,3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxo-3-tridecanyl]oxy}-1-hydroxy-3 -oxopropyl]-3-methylsuccinic acid (non-preferred name) [ACD/IUPAC Name]
Acide (2R,3S)-2-[(1R)-3-{[(3R,4S,5R,8S,9S,12R)-12-{(2S,3S,6R,8S,9R)-3,9-diméthyl-8-[(3S)-3-méthyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undéc-2-yl}-5,9-dihydroxy-4-méthoxy-2,8-diméthyl-7-oxo-3-tridécanyl]ox y}-1-hydroxy-3-oxopropyl]-3-méthylsuccinique (non-preferred name) [French] [ACD/IUPAC Name]
Acide 2-[(1R)-3-{[(3R,4S,5R,8S,9S,12R)-12-{(2S,3S,6R,8S,9R)-3,9-diméthyl-8-[(3S)-3-méthyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undéc-2-yl}-5,9-dihydroxy-4-méthoxy-2,8-diméthyl-7-oxo-3-tridécanyl]oxy}-1-hyd roxy-3-oxopropyl]-3-méthylsuccinique (non-preferred name) [French] [ACD/IUPAC Name]
D-erythro-Pentaric acid, 2-[(1S)-1-carboxyethyl]-2,4-dideoxy-, 5-[(1R,2S,3R,6S,7S,10R)-10-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl]-3,7-dihydroxy-2-me thoxy-6-methyl-1-(1-methylethyl)-5-oxoundecyl] ester [ACD/Index Name]
D-glycero-Pentaric acid, 2-(1-carboxyethyl)-2,4-dideoxy-, 5-[(1R,2S,3R,6S,7S,10R)-10-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl]-3,7-dihydroxy-2-methoxy ;-6-methyl-1-(1-methylethyl)-5-oxoundecyl] ester, (2ξ)- [ACD/Index Name]
(2z)-2-[(1r)-3-{[(1r,2s,3r,6s,7s,10r)-10-{(2s,3s,6r,8s,9r)-3,9-Dimethyl-8-[(3s)-3-Methyl-4-Oxopentyl]-1,7-Dioxaspiro[5.5]undec-2-Yl}-3,7-Dihydroxy-2-Methoxy-6-Methyl-1-(1-Methylethyl)-5-Oxoundecyl]oxy}-1-Hydroxy-3-Oxopropyl]-3-Methylbut-2-Enedioic Acid
E7B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 900.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.6±6.0 kJ/mol
Flash Point: 260.3±27.8 °C
Index of Refraction: 1.525
Molar Refractivity: 202.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 4.01
ACD/KOC (pH 5.5): 20.87
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 80.4±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 661.3±5.0 cm3

Click to predict properties on the Chemicalize site






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