ChemSpider 2D Image | (3beta,5xi,9xi)-3-[(3-Carboxypropanoyl)oxy]-11-oxoolean-12-en-30-oic acid | C34H50O7

(3β,5ξ,9ξ)-3-[(3-Carboxypropanoyl)oxy]-11-oxoolean-12-en-30-oic acid

  • Molecular FormulaC34H50O7
  • Average mass570.757 Da
  • Monoisotopic mass570.355652 Da
  • ChemSpider ID5034795

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(2S,4aS,6aS,6bR,10S,12aS,14bR)-10-(3-carboxy-1-oxopropoxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
(3β,5ξ,9ξ)-3-[(3-Carboxypropanoyl)oxy]-11-oxoolean-12-en-30-oic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ)-3-[(3-Carboxypropanoyl)oxy]-11-oxoolean-12-en-30-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,9ξ)-3-[(3-carboxypropanoyl)oxy]-11-oxooléan-12-én-30-oïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(3β,5ξ,9ξ)-30-hydroxy-11,30-dioxoolean-12-en-3-yl] ester [ACD/Index Name]
(2S,4aS,6aS,6bR,10S,12aS,14bR)-10-[(3-carboxypropanoyl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
5697-56-3 [RN]
CARBENOXOLONE [U;INN] [INN]

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

DivK1c_000669 [DBID]
KBio1_000669 [DBID]
KBio2_001799 [DBID]
KBio2_004367 [DBID]
KBio2_006935 [DBID]
KBio3_002563 [DBID]
KBioGR_000387 [DBID]
KBioSS_001799 [DBID]
NINDS_000669 [DBID]
SPBio_000942 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 687.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 211.6±25.0 °C
Index of Refraction: 1.562
Molar Refractivity: 154.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 7.08
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 1121.74
ACD/KOC (pH 5.5): 1444.80
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 2.85
Polar Surface Area: 118 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 475.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement