ChemSpider 2D Image | (3beta)-3-Hydroxy-28-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-27-oic acid | C39H54O6

(3β)-3-Hydroxy-28-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-27-oic acid

  • Molecular FormulaC39H54O6
  • Average mass618.843 Da
  • Monoisotopic mass618.392029 Da
  • ChemSpider ID4944916

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β)-3-Hydroxy-28-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-27-oic acid [ACD/IUPAC Name]
(3β)-3-Hydroxy-28-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-27-säure [German] [ACD/IUPAC Name]
Acide (3β)-3-hydroxy-28-{[(2Z)-3-(4-hydroxyphényl)-2-propenoyl]oxy}urs-12-én-27-oïque [French] [ACD/IUPAC Name]
Urs-12-en-27-oic acid, 3-hydroxy-28-[[(2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (3β)- [ACD/Index Name]
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-4a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
(1S,2R,4AS,6AR,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-4A-({[(2Z)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]OXY}METHYL)-1,2,6B,9,9,12A-HEXAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-6A-CARBOXYLIC ACID
(1S,2R,4AS,6AR,6BR,8AR,10S,12AR,12BR,14BS)-10-HYDROXY-4A-({[(2Z)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]OXY}METHYL)-1,2,6B,9,9,12A-HEXAMETHYL-2,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDRO-1H-PICENE-6A-CARBOXYLIC ACID
(3SS,28(Z))-3-HYDROXY-28-((3-(4-HYDROXYPHENYL)-1-OXO-2-ALLYL)OXY) URS-12-EN-27-OIC ACID
(3β,28(Z))-3-Hydroxy-28-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy) urs-12-en-27-oic acid
(3β,28(Z))-3-Hydroxy-28-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)urs-12-en-27-oic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 725.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±3.0 kJ/mol
Flash Point: 218.0±26.4 °C
Index of Refraction: 1.597
Molar Refractivity: 175.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 9.48
ACD/LogD (pH 5.5): 7.85
ACD/BCF (pH 5.5): 281955.78
ACD/KOC (pH 5.5): 126628.63
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 4543.04
ACD/KOC (pH 7.4): 2040.31
Polar Surface Area: 104 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 514.9±5.0 cm3

Click to predict properties on the Chemicalize site


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