ChemSpider 2D Image | madecassic acid | C30H48O6

madecassic acid

  • Molecular FormulaC30H48O6
  • Average mass504.698 Da
  • Monoisotopic mass504.345093 Da
  • ChemSpider ID66126

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(1S,2R,4aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,12bR,14bS)-8,10,11-Trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picencarbonsäure [German]
(1S,2R,4aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,12bR,14bS)-8,10,11-Trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid
(2α,3β,6β)-2,3,6,23-Tetrahydroxyurs-12-en-28-oic acid [ACD/IUPAC Name]
(2α,3β,6β)-2,3,6,23-Tetrahydroxyurs-12-en-28-säure [German] [ACD/IUPAC Name]
18449-41-7 [RN]
Acide (1S,2R,4aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxyméthyl)-1,2,6a,6b,9,12a-hexaméthyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydro-4a(2H)-picènecarboxylique [French]
Acide (2α,3β,6β)-2,3,6,23-tétrahydroxyurs-12-én-28-oïque [French] [ACD/IUPAC Name]
madecassic acid
Urs-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, (2α,3β,6β)- [ACD/Index Name]
(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M7O1N24J82 [DBID]
NSC 88135 [DBID]
NSC-88135 [DBID]
UNII:M7O1N24J82 [DBID]
  • Miscellaneous

    • Target Organs:

      Others TargetMol T2758

    • Chemical Class:

      A pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3, 6 and 23 (the 2<stereo>alpha</stereo>,3<stereo>beta</stereo>,6<stereo>beta </stereo> stereoisomer). ChEBI CHEBI:73058
      A pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3, 6 and 23 (the 2alpha,3beta,6beta stereoisomer). ChEBI CHEBI:73058
      A pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3, 6 and 23 (the 2alpha,3beta,6beta; stereoisomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73058

    • Bio Activity:

      Others TargetMol T2758

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

Density: 1.2±0.1 g/cm3
Boiling Point: 641.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.5±6.0 kJ/mol
Flash Point: 355.9±28.0 °C
Index of Refraction: 1.591
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 457.02
ACD/KOC (pH 5.5): 1522.60
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 7.19
ACD/KOC (pH 7.4): 23.96
Polar Surface Area: 118 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 408.7±5.0 cm3

Click to predict properties on the Chemicalize site


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