ChemSpider 2D Image | (7E,9E,11E)-12-{(4Z,7aZ)-11-[(6-Deoxy-beta-L-ribo-hexopyranosyl-3-ulose)oxy]-6-hydroxy-4,7,9,12-tetramethyl-1,3-dioxo-3,5,6,7,8,10a,11,12,13,14,14a,14b-dodecahydro-1H-benzo[6,7]cyclohepta[1,2-c]cyclop enta[e]oxocin-8-yl}-3-hydroxy-2,5,7-trimethyl-7,9,11-dodecatrienoic acid | C44H60O12

(7E,9E,11E)-12-{(4Z,7aZ)-11-[(6-Deoxy-β-L-ribo-hexopyranosyl-3-ulose)oxy]-6-hydroxy-4,7,9,12-tetramethyl-1,3-dioxo-3,5,6,7,8,10a,11,12,13,14,14a,14b-dodecahydro-1H-benzo[6,7]cyclohepta[1,2-c]cyclop enta[e]oxocin-8-yl}-3-hydroxy-2,5,7-trimethyl-7,9,11-dodecatrienoic acid

  • Molecular FormulaC44H60O12
  • Average mass780.940 Da
  • Monoisotopic mass780.408447 Da
  • ChemSpider ID78445311

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 15 defined stereocentres

More details:

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

(7E,9E,11E)-12-{(4Z,7aZ)-11-[(6-Deoxy-β-L-ribo-hexopyranosyl-3-ulose)oxy]-6-hydroxy-4,7,9,12-tetramethyl-1,3-dioxo-3,5,6,7,8,10a,11,12,13,14,14a,14b-dodecahydro-1H-benzo[6,7]cyclohepta[1,2-c]cyclop enta[e]oxocin-8-yl}-3-hydroxy-2,5,7-trimethyl-7,9,11-dodecatrienoic acid [ACD/IUPAC Name]
(7E,9E,11E)-12-{(4Z,7aZ)-11-[(6-Desoxy-β-L-ribo-hexopyranosyl-3-ulose)oxy]-6-hydroxy-4,7,9,12-tetramethyl-1,3-dioxo-3,5,6,7,8,10a,11,12,13,14,14a,14b-dodecahydro-1H-benzo[6,7]cyclohepta[1,2-c]cyclo penta[e]oxocin-8-yl}-3-hydroxy-2,5,7-trimethyl-7,9,11-dodecatriensäure [German] [ACD/IUPAC Name]
7,9,11-Dodecatrienoic acid, 12-[(4Z,7aZ)-11-[(6-deoxy-β-L-ribo-hexopyranosyl-3-ulose)oxy]-3,5,6,7,8,10a,11,12,13,14,14a,14b-dodecahydro-6-hydroxy-4,7,9,12-tetramethyl-1,3-dioxo-1H-benzo[6,7]cyclohe pta[1,2-c]cyclopent[e]oxocin-8-yl]-3-hydroxy-2,5,7-trimethyl-, (7E,9E,11E)- [ACD/Index Name]
Acide (7E,9E,11E)-12-{(4Z,7aZ)-11-[(6-désoxy-β-L-ribo-hexopyranosyl-3-ulose)oxy]-6-hydroxy-4,7,9,12-tétraméthyl-1,3-dioxo-3,5,6,7,8,10a,11,12,13,14,14a,14b-dodécahydro-1H-benzo[6,7]cyclohepta[1,2-c ]cyclopenta[e]oxocin-8-yl}-3-hydroxy-2,5,7-triméthyl-7,9,11-dodécatriénoïque [French] [ACD/IUPAC Name]
Aurantinin B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 964.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 159.3±6.0 kJ/mol
Flash Point: 285.2±27.8 °C
Index of Refraction: 1.594
Molar Refractivity: 206.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 4
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 335.57
ACD/KOC (pH 5.5): 1025.88
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 5.42
ACD/KOC (pH 7.4): 16.58
Polar Surface Area: 197 Å2
Polarizability: 81.9±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 609.0±5.0 cm3

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