ChemSpider 2D Image | (11S,13S,14R,15S,16S)-15-Hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.1~11,14~.0~1,13~.0~2,10~.0~4,8~]henicosa-2(10),3,8-trien-16-yl 4-hydroxy-3-methoxybenzoate | C26H27NO9

(11S,13S,14R,15S,16S)-15-Hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2(10),3,8-trien-16-yl 4-hydroxy-3-methoxybenzoate

  • Molecular FormulaC26H27NO9
  • Average mass497.494 Da
  • Monoisotopic mass497.168579 Da
  • ChemSpider ID57256820

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(11S,13S,14R,15S,16S)-15-Hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2(10),3,8-trien-16-yl 4-hydroxy-3-methoxybenzoate [ACD/IUPAC Name]
(11S,13S,14R,15S,16S)-15-Hydroxy-14-methoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2(10),3,8-trien-16-yl-4-hydroxy-3-methoxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxy-3-méthoxybenzoate de (11S,13S,14R,15S,16S)-15-hydroxy-14-méthoxy-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]hénicosa-2(10),3,8-trién-16-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-3-methoxy-, (3aS,4R,6S,13S,14S)-2,3-dihydro-14-hydroxy-4-methoxy-4H,6H-3a,6-methano-4,11b-propano-1H-[1,3]dioxolo[7,8][2]benzoxepino[4,5-b]pyrrol-13-yl ester [ACD/Index Name]
33116-33-5 [RN]
STEPHAVANINE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 702.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 378.4±32.9 °C
Index of Refraction: 1.697
Molar Refractivity: 123.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 15.85
ACD/KOC (pH 5.5): 153.88
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 71.49
ACD/KOC (pH 7.4): 694.29
Polar Surface Area: 125 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 79.0±5.0 dyne/cm
Molar Volume: 320.1±5.0 cm3

Click to predict properties on the Chemicalize site


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