ChemSpider 2D Image | (21R,27S)-24,27,30,30-Tetrahydroxy-2-methyl-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24lambda~5~,30lambda~5~-diphosphatriacontan-21-yl (11alpha,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oate | C45H84O16P2

(21R,27S)-24,27,30,30-Tetrahydroxy-2-methyl-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24λ5,30λ5-diphosphatriacontan-21-yl (11α,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oate

  • Molecular FormulaC45H84O16P2
  • Average mass943.086 Da
  • Monoisotopic mass942.523438 Da
  • ChemSpider ID128428634

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(11α,13E,15S)-11,15-Dihydroxy-9-oxoprost-13-én-1-oate de (21R,27S)-24,27,30,30-tétrahydroxy-2-méthyl-18-oxo-24,30-dioxydo-19,23,25,29-tétraoxa-24λ5,30λ5-diphosphatriacontan-21-yle [French] [ACD/IUPAC Name]
(21R,27S)-24,27,30,30-Tetrahydroxy-2-methyl-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24λ5,30λ5-diphosphatriacontan-21-yl (11α,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oate [ACD/IUPAC Name]
(21R,27S)-24,27,30,30-Tetrahydroxy-2-methyl-24,30-dioxido-18-oxo-19,23,25,29-tetraoxa-24λ5,30λ5-diphosphatriacontan-21-yl-(11α,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oat [German] [ACD/IUPAC Name]
Prost-13-en-1-oic acid, 11,15-dihydroxy-9-oxo-, (1R)-2-[[hydroxy[(2S)-2-hydroxy-3-(phosphonooxy)propoxy]phosphinyl]oxy]-1-[[(17-methyl-1-oxooctadecyl)oxy]methyl]ethyl ester, (11α,13E,15S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 954.4±75.0 °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: 531.0±37.1 °C
Index of Refraction: 1.520
Molar Refractivity: 242.0±0.3 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 4
ACD/LogP: 9.00
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 2.23
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 273 Å2
Polarizability: 96.0±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 796.8±3.0 cm3

Click to predict properties on the Chemicalize site


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