ChemSpider 2D Image | (2Z)-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-oxotridecan-3-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid | C41H68O14

(2Z)-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-oxotridecan-3-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid

  • Molecular FormulaC41H68O14
  • Average mass784.970 Da
  • Monoisotopic mass784.460938 Da
  • ChemSpider ID23319379

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(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 ac
(2Z)-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-hydr oxy-3-oxopropyl]-3-methyl-2-butendisäure [German] [ACD/IUPAC Name]
(2Z)-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-hydr oxy-3-oxopropyl]-3-methyl-2-butenedioic acid [ACD/IUPAC Name]
(2Z)-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-oxotridecan-3-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
3-Pentene-1,3,4-tricarboxylic acid, 2-hydroxy-, 1-[(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, (2R,3Z)- [ACD/Index Name]
3-pentene-1,3,4-tricarboxylic acid, 2-hydroxy-, 1-[(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, (2R,3Z)-
Acide (2Z)-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-hydroxy-3-oxopropyl]-3-méthyl-2-butènedioïque [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL406220/
tautomycin diacid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 916.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.2±6.0 kJ/mol
Flash Point: 266.1±27.8 °C
Index of Refraction: 1.531
Molar Refractivity: 202.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 4
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 1.80
ACD/KOC (pH 5.5): 5.62
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 80.2±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 653.1±5.0 cm3

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