ChemSpider 2D Image | virgatic acid | C30H46O4

virgatic acid

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID30785555

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β)-3-Hydroxy-1-oxoolean-12-en-28-oic acid [ACD/IUPAC Name]
(3β)-3-Hydroxy-1-oxoolean-12-en-28-säure [German] [ACD/IUPAC Name]
14356-51-5 [RN]
Acide (3β)-3-hydroxy-1-oxooléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-hydroxy-1-oxo-, (3β)- [ACD/Index Name]
virgatic acid
(4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
3β-Hydroxy-1-oxoolean-12-en-28-oic acid
3β-hydroxy-1-oxoolean-12-en-28-oic acid
3β-Hydroxy-1-oxoolean-12-en-28-oic acid

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

7K3293BNX3 [DBID]
UNII:7K3293BNX3 [DBID]
  • Miscellaneous

    • Chemical Class:

      A pentacyclic triterpenoid that is olean-12-ene substituted by a carboxy group at position 28, a <stereo>beta</stereo>-hydroxy group at position 3 and an oxo group at position 1. It has been isolated from <ital>Juglans sinensis</ital>. ChEBI CHEBI:67945
      A pentacyclic triterpenoid that is olean-12-ene substituted by a carboxy group at position 28, a beta-hydroxy group at position 3 and an oxo group at position 1. It has been isolated ; from Juglans si nensis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67945
      A pentacyclic triterpenoid that is olean-12-ene substituted by a carboxy group at position 28, a beta-hydroxy group at position 3 and an oxo group at position 1. It has been isolated from Juglans sine nsis. ChEBI CHEBI:67945

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

Density: 1.1±0.1 g/cm3
Boiling Point: 583.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.1±6.0 kJ/mol
Flash Point: 320.7±26.6 °C
Index of Refraction: 1.563
Molar Refractivity: 133.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 13142.95
ACD/KOC (pH 5.5): 16870.19
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 206.82
ACD/KOC (pH 7.4): 265.48
Polar Surface Area: 75 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 411.7±5.0 cm3

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