ChemSpider 2D Image | (1alpha)-6,7'-Dimethoxy-2,2'-dimethylthalicberan-7,12-diol | C36H38N2O6

(1α)-6,7'-Dimethoxy-2,2'-dimethylthalicberan-7,12-diol

  • Molecular FormulaC36H38N2O6
  • Average mass594.697 Da
  • Monoisotopic mass594.273010 Da
  • ChemSpider ID2301041

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1α)-6,7'-Dimethoxy-2,2'-dimethylthalicberan-7,12-diol
(3S,21R)-10,15-Dimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodecaen-14,26-d iol [German] [ACD/IUPAC Name]
(3S,21R)-10,15-Dimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodecaene-14,26- diol [ACD/IUPAC Name]
(3S,21R)-10,15-Diméthoxy-4,20-diméthyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),7(36),8,10,13(35),14,16,23(34),24,26,29,32-dodécaène-14,26- diol [French] [ACD/IUPAC Name]
Thalicberan-7,12-diol, 6,7'-dimethoxy-2,2'-dimethyl-, (1α)-
73711-14-5 [RN]
7-O-Demethylisothalicberine
7ODI

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

Density: 1.2±0.1 g/cm3
Boiling Point: 706.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 381.1±32.9 °C
Index of Refraction: 1.620
Molar Refractivity: 168.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.02
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 195.80
ACD/KOC (pH 7.4): 957.43
Polar Surface Area: 84 Å2
Polarizability: 66.8±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 480.0±3.0 cm3

Click to predict properties on the Chemicalize site


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