ChemSpider 2D Image | (3S,22S)-10,11,15,16,27-Pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.1~14,18~.1~24,28~.0~3,8~.0~7,12~.0~22,36~]hexatriaconta-1(32),7,9,11,14(36),15,17,24(35),25,27,30,33-dodecaen -17-ol | C39H44N2O8

(3S,22S)-10,11,15,16,27-Pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7,9,11,14(36),15,17,24(35),25,27,30,33-dodecaen -17-ol

  • Molecular FormulaC39H44N2O8
  • Average mass668.775 Da
  • Monoisotopic mass668.309753 Da
  • ChemSpider ID160407

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,22S)-10,11,15,16,27-Pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7,9,11,14(36),15,17,24(35),25,27,30,33-dodecaen 
-17-ol [ACD/IUPAC Name]
(3S,22S)-10,11,15,16,27-Pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7,9,11,14(36),15,17,24(35),25,27,30,33-dodecaen 
-17-ol [German] [ACD/IUPAC Name]
(3S,22S)-10,11,15,16,27-Pentaméthoxy-4,21-diméthyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7,9,11,14(36),15,17,24(35),25,27,30,33-dodécaén 
-17-ol [French] [ACD/IUPAC Name]
(3s,22s)-10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7,9,11,14(36),15,17,24(35),25,27,30,33-dodecaen-17-ol(non-preferred name)
105418-74-4 [RN]
3,7-Dimethyloct-7-en-1-yl benzoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 763.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 415.8±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 186.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.03
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 81.82
ACD/KOC (pH 7.4): 659.27
Polar Surface Area: 91 Å2
Polarizability: 74.0±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 553.6±3.0 cm3

Click to predict properties on the Chemicalize site


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