ChemSpider 2D Image | (1S,15S)-21,22,26-Trimethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.1~3,7~.1~9,13~.1~15,19~.0~23,34~.0~28,32~]hexatriaconta-3(36),4,6,9(35),10,12,19(34),20,22,25,27,32-dodecaen-10-ol | C37H40N2O6

(1S,15S)-21,22,26-Trimethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.023,34.028,32]hexatriaconta-3(36),4,6,9(35),10,12,19(34),20,22,25,27,32-dodecaen-10-ol

  • Molecular FormulaC37H40N2O6
  • Average mass608.723 Da
  • Monoisotopic mass608.288635 Da
  • ChemSpider ID156222

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,15S)-21,22,26-Trimethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.023,34.028,32]hexatriaconta-3(36),4,6,9(35),10,12,19(34),20,22,25,27,32-dodecaen-10-ol [ACD/IUPAC Name]
(1S,15S)-21,22,26-Trimethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.023,34.028,32]hexatriaconta-3(36),4,6,9(35),10,12,19(34),20,22,25,27,32-dodecaen-10-ol [German] [ACD/IUPAC Name]
(1S,15S)-21,22,26-Triméthoxy-16,31-diméthyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.023,34.028,32]hexatriaconta-3(36),4,6,9(35),10,12,19(34),20,22,25,27,32-dodécaén-10-ol [French] [ACD/IUPAC Name]
16H-1,24:6,9-DIETHENO-11,15-METHENO-2H-PYRIDO[2',3':17,18][1,11]DIOXACYCLOEICOSINO[2,3,4-IJ]ISOQUINOLIN-12-OL,3,4,4A,5,16A,17,18,19-OCTAHYDRO-21,22,26-TRIMETHOXY-4,17-DIMETHYL-, (4AS,16AS)-(9CI)
26137-45-1 [RN]
penduline

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

Density: 1.2±0.1 g/cm3
Boiling Point: 714.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.1±3.0 kJ/mol
Flash Point: 385.6±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 173.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.52
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 573.12
ACD/KOC (pH 7.4): 2197.17
Polar Surface Area: 73 Å2
Polarizability: 68.7±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 505.6±3.0 cm3

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