ChemSpider 2D Image | (5Z)-4-Hydroxy-6-[(1R,3R,3aS,3bR,4aR,6S,7S,9aR)-3-hydroxy-6-isopropenyl-7-(3-methoxy-3-oxopropyl)-3a,7,9a-trimethyl-9-oxo-1,2,3,3a,4a,5,6,7,9,9a-decahydrocyclopenta[7,8]naphtho[1,8a-b]oxiren-1-yl]-2-m ethyl-5-heptenoic acid | C31H44O8

(5Z)-4-Hydroxy-6-[(1R,3R,3aS,3bR,4aR,6S,7S,9aR)-3-hydroxy-6-isopropenyl-7-(3-methoxy-3-oxopropyl)-3a,7,9a-trimethyl-9-oxo-1,2,3,3a,4a,5,6,7,9,9a-decahydrocyclopenta[7,8]naphtho[1,8a-b]oxiren-1-yl]-2-m ethyl-5-heptenoic acid

  • Molecular FormulaC31H44O8
  • Average mass544.676 Da
  • Monoisotopic mass544.303589 Da
  • ChemSpider ID10276027

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(5Z)-4-Hydroxy-6-[(1R,3R,3aS,3bR,4aR,6S,7S,9aR)-3-hydroxy-6-isopropenyl-7-(3-methoxy-3-oxopropyl)-3a,7,9a-trimethyl-9-oxo-1,2,3,3a,4a,5,6,7,9,9a-decahydrocyclopenta[7,8]naphtho[1,8a-b]oxiren-1-yl]-2-m ethyl-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-4-Hydroxy-6-[(1R,3R,3aS,3bR,4aR,6S,7S,9aR)-3-hydroxy-6-isopropenyl-7-(3-methoxy-3-oxopropyl)-3a,7,9a-trimethyl-9-oxo-1,2,3,3a,4a,5,6,7,9,9a-decahydrocyclopenta[7,8]naphtho[1,8a-b]oxiren-1-yl]-2-m ethyl-5-heptensäure [German] [ACD/IUPAC Name]
(5Z)-4-Hydroxy-6-[(1R,3R,3aS,3bR,4aR,6S,7S,9aR)-3-hydroxy-7-(3-methoxy-3-oxopropyl)-3a,7,9a-trimethyl-9-oxo-6-(prop-1-en-2-yl)-1,2,3,3a,4a,5,6,7,9,9a-decahydrocyclopenta[7,8]naphtho[1,8a-b]oxiren-1-yl]-2-methylhept-5-enoic acid
Acide (5Z)-4-hydroxy-6-[(1R,3R,3aS,3bR,4aR,6S,7S,9aR)-3-hydroxy-6-isopropényl-7-(3-méthoxy-3-oxopropyl)-3a,7,9a-triméthyl-9-oxo-1,2,3,3a,4a,5,6,7,9,9a-décahydrocyclopenta[7,8]naphto[1,8a-b]oxirén-1-yl ]-2-méthyl-5-hepténoïque [French] [ACD/IUPAC Name]
Cyclopenta[7,8]naphth[1,8a-b]oxirene-7-propanoic acid, 1-[(1Z)-5-carboxy-3-hydroxy-1-methyl-1-hexen-1-yl]-1,2,3,3a,4a,5,6,7,9,9a-decahydro-3-hydroxy-3a,7,9a-trimethyl-6-(1-methylethenyl)-9-oxo-, α -methyl ester, (1R,3R,3aS,3bR,4aR,6S,7S,9aR)- [ACD/Index Name]
cyclopenta[7,8]naphth[1,8a-b]oxirene-7-propanoic acid, 1-[(1Z)-5-carboxy-3-hydroxy-1-methyl-1-hexen-1-yl]-1,2,3,3a,4a,5,6,7,9,9a-decahydro-3-hydroxy-3a,7,9a-trimethyl-6-(1-methylethenyl)-9-oxo-, α-methyl ester, (1R,3R,3aS,3bR,4aR,6S,7S,9aR)-
(5Z)-4-hydroxy-6-[(1R,2S,3R,5R,6R,10S,11S,13R)-3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-5-yl]-2-methylhept-5-enoic acid
(5Z)-4-hydroxy-6-[(1R,2S,3R,5R,6R,10S,11S,13R)-3-hydroxy-10-(3-methoxy-3-oxopropyl)-2,6,10-trimethyl-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.01,13.02,6]tetradec-8-en-5-yl]-2-methylhept-5-enoic acidNA
Elfvingic acid H Me ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462850/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 700.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.2±6.0 kJ/mol
Flash Point: 221.5±26.4 °C
Index of Refraction: 1.570
Molar Refractivity: 144.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 33.36
ACD/KOC (pH 5.5): 225.63
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.55
Polar Surface Area: 134 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 441.2±5.0 cm3

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