ChemSpider 2D Image | 2-[(Z)-(4-Carboxy-2-hydroxy-4-{(3R,4R)-3-[(4-hydroxybenzoyl)amino]-2,3,4,5-tetrahydro-1H-azepin-4-yl}-6-oxo-2-cyclohexen-1-ylidene)(hydroxy)methyl]-3-hydroxybenzoic acid | C28H26N2O10

2-[(Z)-(4-Carboxy-2-hydroxy-4-{(3R,4R)-3-[(4-hydroxybenzoyl)amino]-2,3,4,5-tetrahydro-1H-azepin-4-yl}-6-oxo-2-cyclohexen-1-ylidene)(hydroxy)methyl]-3-hydroxybenzoic acid

  • Molecular FormulaC28H26N2O10
  • Average mass550.513 Da
  • Monoisotopic mass550.158752 Da
  • ChemSpider ID4590397

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

2-[(Z)-(4-Carboxy-2-hydroxy-4-{(3R,4R)-3-[(4-hydroxybenzoyl)amino]-2,3,4,5-tetrahydro-1H-azepin-4-yl}-6-oxo-2-cyclohexen-1-yliden)(hydroxy)methyl]-3-hydroxybenzoesäure [German] [ACD/IUPAC Name]
2-[(Z)-(4-Carboxy-2-hydroxy-4-{(3R,4R)-3-[(4-hydroxybenzoyl)amino]-2,3,4,5-tetrahydro-1H-azepin-4-yl}-6-oxo-2-cyclohexen-1-ylidene)(hydroxy)methyl]-3-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 2-[(Z)-(4-carboxy-2-hydroxy-4-{(3R,4R)-3-[(4-hydroxybenzoyl)amino]-2,3,4,5-tétrahydro-1H-azépin-4-yl}-6-oxo-2-cyclohexén-1-ylidène)(hydroxy)méthyl]-3-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(Z)-[4-carboxy-2-hydroxy-6-oxo-4-[(3R,4R)-2,3,4,5-tetrahydro-3-[(4-hydroxybenzoyl)amino]-1H-azepin-4-yl]-2-cyclohexen-1-ylidene]hydroxymethyl]-3-hydroxy- [ACD/Index Name]
2-{[(1Z)-4-CARBOXY-2-HYDROXY-4-[(3R,4R)-3-(4-HYDROXYBENZAMIDO)-2,3,4,5-TETRAHYDRO-1H-AZEPIN-4-YL]-6-OXOCYCLOHEX-2-EN-1-YLIDENE](HYDROXY)METHYL}-3-HYDROXYBENZOIC ACID
63590-19-2 [RN]
balanol
Ophiocordin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 935.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.6±3.0 kJ/mol
Flash Point: 519.8±34.3 °C
Index of Refraction: 1.746
Molar Refractivity: 137.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 2.21
ACD/LogD (pH 5.5): -2.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 214 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 102.5±5.0 dyne/cm
Molar Volume: 338.6±5.0 cm3

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