ChemSpider 2D Image | (4R,5R,9S,10S,11S)-4,10-Dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]n onacosa-1(28),5,7,13,19-pentaen-11-yl]dodecanoic acid | C52H84O14

(4R,5R,9S,10S,11S)-4,10-Dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]n onacosa-1(28),5,7,13,19-pentaen-11-yl]dodecanoic acid

  • Molecular FormulaC52H84O14
  • Average mass933.215 Da
  • Monoisotopic mass932.586121 Da
  • ChemSpider ID26354100

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(4R,5R,9S,10S,11S)-4,10-Dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]n onacosa-1(28),5,7,13,19-pentaen-11-yl]dodecanoic acid [ACD/IUPAC Name]
(4R,5R,9S,10S,11S)-4,10-Dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]n onacosa-1(28),5,7,13,19-pentaen-11-yl]dodecansäure [German] [ACD/IUPAC Name]
10,26-Dioxabicyclo[23.3.1]nonacosa-5,7,13,19,28-pentaene-11-undecanoic acid, γ,iota,3,15,17,21,23-heptamethoxy-δ,θ,κ,5,12,18,24-heptamethyl-ε,9,27-trioxo-, (γR,δR,thetaS,
 iotaS,κS,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)- [ACD/Index Name]
Acide (4R,5R,9S,10S,11S)-4,10-diméthoxy-5,9-diméthyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentaméthoxy-5,12,18,24-tétraméthyl-9,27-dioxo-10,26-dioxabicyclo[23 .3.1]nonacosa-1(28),5,7,13,19-pentaén-11-yl]dodécanoïque [French] [ACD/IUPAC Name]
(4R,5R,9S,10S,11S)-4,10-Dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]n onacosa-1(28),5,7,13,19-pentaen-11-yl]dodecanoic acid [ACD/IUPAC Name]
(4R,5R,9S,10S,11S)-4,10-Dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]n onacosa-1(28),5,7,13,19-pentaen-11-yl]dodecansäure [German] [ACD/IUPAC Name]
10,26-Dioxabicyclo[23.3.1]nonacosa-5,7,13,19,28-pentaene-11-undecanoic acid, γ,iota,3,15,17,21,23-heptamethoxy-δ,θ,κ,5,12,18,24-heptamethyl-ε,9,27-trioxo-, (γR,δR,thetaS,
iotaS,κS,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)- [ACD/Index Name]
Acide (4R,5R,9S,10S,11S)-4,10-diméthoxy-5,9-diméthyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentaméthoxy-5,12,18,24-tétraméthyl-9,27-dioxo-10,26-dioxabicyclo[23 .3.1]nonacosa-1(28),5,7,13,19-pentaén-11-yl]dodécanoïque [French] [ACD/IUPAC Name]
reidispongiolide C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 948.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 149.7±6.0 kJ/mol
Flash Point: 257.3±27.8 °C
Index of Refraction: 1.515
Molar Refractivity: 255.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 723.97
ACD/KOC (pH 5.5): 1942.85
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 11.42
ACD/KOC (pH 7.4): 30.66
Polar Surface Area: 172 Å2
Polarizability: 101.2±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 846.9±5.0 cm3

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