ChemSpider 2D Image | (7E)-13-Acetoxy-11,17,27-trihydroxy-21-(1-hydroxyethyl)-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,28-dioxo-20,29,31,32,33-pentaoxahexacyclo[23.4.1.1~1,26~.1~5,9~.1~11,15~.0~23,26~]tritria conta-3,23-dien-30-yl (2E,4Z)-2,4-octadienoate | C47H64O17

(7E)-13-Acetoxy-11,17,27-trihydroxy-21-(1-hydroxyethyl)-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,28-dioxo-20,29,31,32,33-pentaoxahexacyclo[23.4.1.11,26.15,9.111,15.023,26]tritria conta-3,23-dien-30-yl (2E,4Z)-2,4-octadienoate

  • Molecular FormulaC47H64O17
  • Average mass901.001 Da
  • Monoisotopic mass900.414368 Da
  • ChemSpider ID4585474

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4Z)-2,4-Octadiénoate de (7E)-13-acétoxy-11,17,27-trihydroxy-21-(1-hydroxyéthyl)-7-(2-méthoxy-2-oxoéthylidène)-2,2,12,12-tétraméthyl-19,28-dioxo-20,29,31,32,33-pentaoxahexacyclo[23.4.1.11,26.15, 9.111,15.023,26]tritriaconta-3,23-dién-30-yle [French] [ACD/IUPAC Name]
(7E)-13-Acetoxy-11,17,27-trihydroxy-21-(1-hydroxyethyl)-7-(2-methoxy-2-oxoethyliden)-2,2,12,12-tetramethyl-19,28-dioxo-20,29,31,32,33-pentaoxahexacyclo[23.4.1.11,26.15,9.111,15.023,26]tritriac onta-3,23-dien-30-yl-(2E,4Z)-2,4-octadienoat [German] [ACD/IUPAC Name]
(7E)-13-Acetoxy-11,17,27-trihydroxy-21-(1-hydroxyethyl)-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,28-dioxo-20,29,31,32,33-pentaoxahexacyclo[23.4.1.11,26.15,9.111,15.023,26]tritria conta-3,23-dien-30-yl (2E,4Z)-2,4-octadienoate [ACD/IUPAC Name]
2,4-Octadienoic acid, (7E)-13-(acetyloxy)-11,17,27-trihydroxy-21-(1-hydroxyethyl)-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,28-dioxo-20,29,31,32,33-pentaoxahexacyclo[23.4.1.11,26.15,9 .111,15.023,26]tritriaconta-3,23-dien-30-yl ester, (2E,4Z)- [ACD/Index Name]
B705008K167
bryostatin 3
BRYOSTATIN 3 (B705008K167)
from Marine animal Bugula neritina

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

NSC350859 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 987.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.2±6.0 kJ/mol
Flash Point: 283.9±27.8 °C
Index of Refraction: 1.590
Molar Refractivity: 227.0±0.4 cm3
#H bond acceptors: 17
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 201.87
ACD/KOC (pH 5.5): 1554.48
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 201.87
ACD/KOC (pH 7.4): 1554.43
Polar Surface Area: 240 Å2
Polarizability: 90.0±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 673.1±5.0 cm3

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