ChemSpider 2D Image | (2R)-2-({5-[(4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]pentanoyl}amino)-3-phenylpropano ic acid | C43H65NO4

(2R)-2-({5-[(4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]pentanoyl}amino)-3-phenylpropano ic acid

  • Molecular FormulaC43H65NO4
  • Average mass659.981 Da
  • Monoisotopic mass659.491333 Da
  • ChemSpider ID23332897

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R)-2-({5-[(4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]pentanoyl}amino)-3-phenylpropano ic acid [ACD/IUPAC Name]
(2R)-2-({5-[(4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenyl]pentanoyl}amino)-3-phenylpropans äure [German] [ACD/IUPAC Name]
Acide (2R)-2-({5-[(4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptaméthyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydro-4a(2H)-picényl]pentanoyl}amino)-3-phénylp ropanoïque [French] [ACD/IUPAC Name]
(2R)-2-({5-[(4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicen-4a(2H)-yl]pentanoyl}amino)-3-phenylpropanoic acid (non-preferred name)
(R)-2-(5-((4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)pentanamido)-3-phenylpropanoic acid
CHEMBL503669

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

Density: 1.1±0.1 g/cm3
Boiling Point: 761.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.3±3.0 kJ/mol
Flash Point: 414.2±32.9 °C
Index of Refraction: 1.573
Molar Refractivity: 194.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 12.14
ACD/LogD (pH 5.5): 8.96
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 172928.44
ACD/LogD (pH 7.4): 7.58
ACD/BCF (pH 7.4): 46440.29
ACD/KOC (pH 7.4): 7232.60
Polar Surface Area: 87 Å2
Polarizability: 77.1±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 590.2±5.0 cm3

Click to predict properties on the Chemicalize site


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