Found 1 result

Search term: LFLARVMSGCQYSZ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,4-dideoxy-6-O-{4-[(11beta,17beta)-17-hydroxy-3-oxo-17-(prop-1-yn-1-yl)estra-4,9-dien-11-yl]phenyl}-D-erythro-hexonic acid | C33H40O7

2,4-dideoxy-6-O-{4-[(11β,17β)-17-hydroxy-3-oxo-17-(prop-1-yn-1-yl)estra-4,9-dien-11-yl]phenyl}-D-erythro-hexonic acid

  • Molecular FormulaC33H40O7
  • Average mass548.667 Da
  • Monoisotopic mass548.277405 Da
  • ChemSpider ID9931940

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3R,5S)-3,5-Dihydroxy-6-{4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1-propin-1-yl)-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl]phenoxy}hexansäure (non-pref erred name) [German] [ACD/IUPAC Name]
(3R,5S)-3,5-Dihydroxy-6-{4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1-propyn-1-yl)-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl]phenoxy}hexanoic acid (non-p referred name) [ACD/IUPAC Name]
2,4-dideoxy-6-O-{4-[(11β,17β)-17-hydroxy-3-oxo-17-(prop-1-yn-1-yl)estra-4,9-dien-11-yl]phenyl}-D-erythro-hexonic acid
Acide (3R,5S)-3,5-dihydroxy-6-{4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-méthyl-3-oxo-17-(1-propyn-1-yl)-2,3,6,7,8,11,12,13,14,15,16,17-dodécahydro-1H-cyclopenta[a]phénanthrén-11-yl]phénoxy}hexanoïque (no n-preferred name) [French] [ACD/IUPAC Name]
D-erythro-Hexonic acid, 2,4-dideoxy-6-O-[4-[(11β,17β)-17-hydroxy-3-oxo-17-(1-propyn-1-yl)estra-4,9-dien-11-yl]phenyl]- [ACD/Index Name]
(S)-3,5-Dihydroxy-6-[4-((8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl)-phenoxy]-hexanoic acid
CHEMBL183540

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

Density: 1.3±0.1 g/cm3
Boiling Point: 820.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.0±3.0 kJ/mol
Flash Point: 265.2±27.8 °C
Index of Refraction: 1.635
Molar Refractivity: 148.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 15.01
ACD/KOC (pH 5.5): 100.26
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.71
Polar Surface Area: 124 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 66.7±5.0 dyne/cm
Molar Volume: 415.8±5.0 cm3

Click to predict properties on the Chemicalize site


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