ChemSpider 2D Image | (9S,28S)-4,16,17,21,22-Pentamethoxy-10,27-dimethyl-2,19-dioxa-10,27-diazaheptacyclo[28.2.2.1~3,7~.1~20,24~.0~9,14~.0~13,18~.0~28,35~]hexatriaconta-1(32),3(36),4,6,13,15,17,20(35),21,23,30,33-dodecaene | C39H44N2O7

(9S,28S)-4,16,17,21,22-Pentamethoxy-10,27-dimethyl-2,19-dioxa-10,27-diazaheptacyclo[28.2.2.13,7.120,24.09,14.013,18.028,35]hexatriaconta-1(32),3(36),4,6,13,15,17,20(35),21,23,30,33-dodecaene

  • Molecular FormulaC39H44N2O7
  • Average mass652.776 Da
  • Monoisotopic mass652.314880 Da
  • ChemSpider ID23326499

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(9S,28S)-4,16,17,21,22-Pentamethoxy-10,27-dimethyl-2,19-dioxa-10,27-diazaheptacyclo[28.2.2.13,7.120,24.09,14.013,18.028,35]hexatriaconta-1(32),3(36),4,6,13,15,17,20(35),21,23,30,33-dodecaen [German] [ACD/IUPAC Name]
(9S,28S)-4,16,17,21,22-Pentamethoxy-10,27-dimethyl-2,19-dioxa-10,27-diazaheptacyclo[28.2.2.13,7.120,24.09,14.013,18.028,35]hexatriaconta-1(32),3(36),4,6,13,15,17,20(35),21,23,30,33-dodecaene [ACD/IUPAC Name]
(9S,28S)-4,16,17,21,22-Pentaméthoxy-10,27-diméthyl-2,19-dioxa-10,27-diazaheptacyclo[28.2.2.13,7.120,24.09,14.013,18.028,35]hexatriaconta-1(32),3(36),4,6,13,15,17,20(35),21,23,30,33-dodécaène [French] [ACD/IUPAC Name]
(+)-thalmirabine
(9S,28S)-4,16,17,21,22-pentamethoxy-10,27-dimethyl-2,19-dioxa-10,27-diazaheptacyclo[28.2.2.13,7.120,24.09,14.013,18.028,35]hexatriaconta-1(32),3(36),4,6,13,15,17,20(35),21,23,30,33-dodecaene (non-preferred name)
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL507792/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 739.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 181.1±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 184.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.42
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 186.99
ACD/KOC (pH 7.4): 1107.12
Polar Surface Area: 71 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 555.1±3.0 cm3

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