ChemSpider 2D Image | Bryostatin 1 | C47H68O17

Bryostatin 1

  • Molecular FormulaC47H68O17
  • Average mass905.033 Da
  • Monoisotopic mass904.445679 Da
  • ChemSpider ID27022418

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,20R,23R,25S)-25-Acetoxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethyliden)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo ;[21.3.1.13,7.111,15]nonacos-8-en-12-yl-(2E,4E)-2,4-octadienoat [German] [ACD/IUPAC Name]
(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,20R,23R,25S)-25-Acetoxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracycl ;o[21.3.1.13,7.111,15]nonacos-8-en-12-yl (2E,4E)-2,4-octadienoate [ACD/IUPAC Name]
(2E,4E)-2,4-Octadiénoate de (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,20R,23R,25S)-25-acétoxy-1,11,20-trihydroxy-17-[(1R)-1-hydroxyéthyl]-5,13-bis(2-méthoxy-2-oxoéthylidène)-10,10,26,26-tétraméthyl-19-oxo-1 ;8,27,28,29-tétraoxatétracyclo[21.3.1.13,7.111,15]nonacos-8-én-12-yle [French] [ACD/IUPAC Name]
2,4-Octadienoic acid, (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,20R,23R,25S)-25-(acetyloxy)-1,11,20-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18, ;27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl ester, (2E,4E)- [ACD/Index Name]
Bryostatin 1

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

Density: 1.3±0.1 g/cm3
Boiling Point: 941.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.4±6.0 kJ/mol
Flash Point: 265.5±27.8 °C
Index of Refraction: 1.565
Molar Refractivity: 231.1±0.4 cm3
#H bond acceptors: 17
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1143.95
ACD/KOC (pH 5.5): 5380.29
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1143.70
ACD/KOC (pH 7.4): 5379.15
Polar Surface Area: 240 Å2
Polarizability: 91.6±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 709.6±5.0 cm3

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