ChemSpider 2D Image | (3S,5Z,7R,8E,11R,12S,13E,15S,17R,21R,23R,25S)-25-Acetoxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,29-trioxatetracyclo[21.3.1 .1~3,7~.1~11,15~]nonacos-8-en-12-yl (2E,4E)-2,4-octadienoate | C48H70O16

(3S,5Z,7R,8E,11R,12S,13E,15S,17R,21R,23R,25S)-25-Acetoxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,29-trioxatetracyclo[21.3.1 .13,7.111,15]nonacos-8-en-12-yl (2E,4E)-2,4-octadienoate

  • Molecular FormulaC48H70O16
  • Average mass903.060 Da
  • Monoisotopic mass902.466370 Da
  • ChemSpider ID28288579

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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(2E,4E)-2,4-Octadiénoate de (3S,5Z,7R,8E,11R,12S,13E,15S,17R,21R,23R,25S)-25-acétoxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyéthyl]-5,13-bis(2-méthoxy-2-oxoéthylidène)-10,10,26,26-tétraméthyl-19-oxo-18,2 ;7,29-trioxatétracyclo[21.3.1.13,7.111,15]nonacos-8-én-12-yle [French] [ACD/IUPAC Name]
(3S,5Z,7R,8E,11R,12S,13E,15S,17R,21R,23R,25S)-25-Acetoxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethyliden)-10,10,26,26-tetramethyl-19-oxo-18,27,29-trioxatetracyclo[21.3.1. ;13,7.111,15]nonacos-8-en-12-yl-(2E,4E)-2,4-octadienoat [German] [ACD/IUPAC Name]
(3S,5Z,7R,8E,11R,12S,13E,15S,17R,21R,23R,25S)-25-Acetoxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,29-trioxatetracyclo[21.3.1 ;.13,7.111,15]nonacos-8-en-12-yl (2E,4E)-2,4-octadienoate [ACD/IUPAC Name]
2,4-Octadienoic acid, (3S,5Z,7R,8E,11R,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27, ;29-trioxatetracyclo[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: 946.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 156.3±6.0 kJ/mol
Flash Point: 266.2±27.8 °C
Index of Refraction: 1.564
Molar Refractivity: 234.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2158.29
ACD/KOC (pH 5.5): 8475.26
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2158.26
ACD/KOC (pH 7.4): 8475.12
Polar Surface Area: 231 Å2
Polarizability: 92.8±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 719.8±5.0 cm3

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