ChemSpider 2D Image | (2E,4Z,6E,8E)-10-Hydroxy-12-{[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,4a,8,9,10,10a,10b-octahydro-1H-benzo[f]chromen-10-yl]oxy}-5,9,11-trimethyl-12-oxo-2,4,6,8-dodecatetraenoi c acid | C31H40O8

(2E,4Z,6E,8E)-10-Hydroxy-12-{[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,4a,8,9,10,10a,10b-octahydro-1H-benzo[f]chromen-10-yl]oxy}-5,9,11-trimethyl-12-oxo-2,4,6,8-dodecatetraenoi c acid

  • Molecular FormulaC31H40O8
  • Average mass540.644 Da
  • Monoisotopic mass540.272339 Da
  • ChemSpider ID4942903

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(2E,4Z,6E,8E)-10-Hydroxy-12-{[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,4a,8,9,10,10a,10b-octahydro-1H-benzo[f]chromen-10-yl]oxy}-5,9,11-trimethyl-12-oxo-2,4,6,8-dodecatetraenoi c acid [ACD/IUPAC Name]
(2E,4Z,6E,8E)-10-Hydroxy-12-{[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,4a,8,9,10,10a,10b-octahydro-1H-benzo[f]chromen-10-yl]oxy}-5,9,11-trimethyl-12-oxo-2,4,6,8-dodecatetraensä ure [German] [ACD/IUPAC Name]
2,4,6,8-Dodecatetraenedioic acid, 10-hydroxy-5,9,11-trimethyl-, 12-[(3R,4aR,8S,10S,10aS,10bR)-2,3,4a,8,9,10,10a,10b-octahydro-3-hydroxy-4a,8,10b-trimethyl-1-oxo-1H-naphtho[2,1-b]pyran-10-yl] ester, (2 E,4Z,6E,8E)- [ACD/Index Name]
Acide (2E,4Z,6E,8E)-10-hydroxy-12-{[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-triméthyl-1-oxo-2,3,4a,8,9,10,10a,10b-octahydro-1H-benzo[f]chromén-10-yl]oxy}-5,9,11-triméthyl-12-oxo-2,4,6,8-dodécatét raénoïque [French] [ACD/IUPAC Name]
(2E,4Z,6E,8E)-12-{[(3R,4AR,8S,10S,10AS,10BR)-3-HYDROXY-4A,8,10B-TRIMETHYL-1-OXO-1H,2H,3H,4AH,8H,9H,10H,10AH,10BH-NAPHTHO[2,1-B]PYRAN-10-YL]OXY}-10-HYDROXY-5,9,11-TRIMETHYL-12-OXODODECA-2,4,6,8-TETRAENOIC ACID
(2E,4Z,6E,8E)-12-{[(3R,4AR,8S,10S,10AS,10BR)-3-HYDROXY-4A,8,10B-TRIMETHYL-1-OXO-2H,3H,8H,9H,10H,10AH-NAPHTHO[2,1-B]PYRAN-10-YL]OXY}-10-HYDROXY-5,9,11-TRIMETHYL-12-OXODODECA-2,4,6,8-TETRAENOIC ACID
147384-56-3 [RN]
2,4,6,8-Dodecatetraenedioic acid, 10-hydroxy-5,9,11-trimethyl-, 12-(2,3,4a,8,9,10,10a,10b-octahydro-3-hydroxy-4a,8,10b-trimethyl-- 1-oxo-1H-naphtho(2,1-b)pyran-10-yl) ester
2,4,6,8-Dodecatetraenedioic acid, 10-hydroxy-5,9,11-trimethyl-, 12-(2,3,4a,8,9,10,10a,10b-octahydro-3-hydroxy-4a,8,10b-trimethyl-1-oxo-1H-naphtho(2,1-b)pyran-10-yl) ester
2,4,6,8-DODECATETRAENEDIOICACID,10-HYDROXY-5,9,11-TRIMETHYL-,12-(2,3,4A,8,9,10,10A,10B-OCTAHYDRO-3-HYDROXY-4A,8,10B-TRIMETHYL--1-OXO-1H-NAPHTHO(2,1-B)PYRAN-10-YL)ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS009808 [DBID]
AIDS-009808 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 750.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.9±6.0 kJ/mol
Flash Point: 240.5±26.4 °C
Index of Refraction: 1.585
Molar Refractivity: 146.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 16.65
ACD/KOC (pH 5.5): 117.93
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.92
Polar Surface Area: 130 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 437.2±5.0 cm3

Click to predict properties on the Chemicalize site


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