ChemSpider 2D Image | (25S)-4,5,31-Trimethoxy-26-methyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2~14,17~.1~19,23~.0~3,8~.0~7,12~.0~29,33~]hexatriaconta-1(31),3,5,7,11,14,16,19(34),20,22,29,32,35-tridecaen-20-ol | C36H36N2O6

(25S)-4,5,31-Trimethoxy-26-methyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3,5,7,11,14,16,19(34),20,22,29,32,35-tridecaen-20-ol

  • Molecular FormulaC36H36N2O6
  • Average mass592.681 Da
  • Monoisotopic mass592.257324 Da
  • ChemSpider ID160405

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(25S)-4,5,31-Trimethoxy-26-methyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3,5,7,11,14,16,19(34),20,22,29,32,35-tridecaen-20-ol [ACD/IUPAC Name]
(25S)-4,5,31-Trimethoxy-26-methyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3,5,7,11,14,16,19(34),20,22,29,32,35-tridecaen-20-ol [German] [ACD/IUPAC Name]
(25S)-4,5,31-Triméthoxy-26-méthyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3,5,7,11,14,16,19(34),20,22,29,32,35-tridécaén-20-ol [French] [ACD/IUPAC Name]
(25s)-4,5,31-trimethoxy-26-methyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3,5,7,11,14,16,19(34),20,22,29,32,35-tridecaen-20-ol(non-preferred name)
105418-71-1 [RN]
1H-8,9,13-[1,3]BUTADIEN[1]YL[4]YLIDENE-4,6:15,18-DIETHENO-20,24-METHENO-10H-PYRIDO[2,3-T][1,13,6]DIOXAAZACYCLOTRICOSIN-21-OL,2,3,11,14,25,25A-HEXAHYDRO-7,31,32-TRIMETHOXY-1-METHYL-, (25AS)- (9CI)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 751.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.3±3.0 kJ/mol
Flash Point: 408.0±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 164.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 8.97
ACD/KOC (pH 5.5): 38.38
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 636.59
ACD/KOC (pH 7.4): 2725.73
Polar Surface Area: 82 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 453.1±7.0 cm3

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