ChemSpider 2D Image | EH9455000 | C47H68O17

EH9455000

  • Molecular FormulaC47H68O17
  • Average mass905.033 Da
  • Monoisotopic mass904.445679 Da
  • ChemSpider ID10196541
  • 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,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-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl (2E,4E)-octa-2,4-dienoate
(1S,3S,5Z,7R,8E,11S,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-18,27,28,29-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,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-18,27,28,29-tetraoxatetracycl ;o[21.3.1.13,7.111,15]nonacos-8-en-12-yl (2E,4E)-2,4-octadienoate [ACD/IUPAC Name]
(1S,3S,5Z,7R,8E,11S,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-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl (2E,4E)-2,4-octadienoate
(2E,4E)-2,4-Octadiénoate de (1S,3S,5Z,7R,8E,11S,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-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,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, ;27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl ester, (2E,4E)- [ACD/Index Name]
2,4-octadienoic acid, (1S,3S,5Z,7R,8E,11S,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-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl ester, (2E,4E)-
83314-01-6 [RN]
Bryostatin 1
EH9455000
More...

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

37O2X55Y9E [DBID]
B7431_SIGMA [DBID]
BMY-45618 [DBID]
BRN 4349157 [DBID]
C05149 [DBID]
NSC 339555 [DBID]
NSC-339555 [DBID]
UNII:37O2X55Y9E [DBID]
UNII-37O2X55Y9E [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of bryostatins that is (17<stereo>E</stereo>)-2-oxooxacyclohexacos-17-ene which is substituted by hydroxy groups at positions 4, 10, and 20; an acetoxy group at position 8; methy l groups at positions 9, 9, 18, and 19; 2-methoxy-2-oxoethylidene groups at positions 14 and 24; an (<stereo>E</stereo>,<stereo>E</stereo>)-octa-2,4-dienoyloxy group at position 21; and with oxygen br idges linking positions 6 to 10, 12 to 16, and 20 to 24. It is one of the most abundant member of the class of bryostatins. ChEBI CHEBI:88353

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 954.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.6±6.0 kJ/mol
Flash Point: 270.0±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: 5.39
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1070.08
ACD/KOC (pH 5.5): 5129.27
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1069.86
ACD/KOC (pH 7.4): 5128.21
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

Click to predict properties on the Chemicalize site






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