ChemSpider 2D Image | Roburic Acid | C30H48O2

Roburic Acid

  • Molecular FormulaC30H48O2
  • Average mass440.701 Da
  • Monoisotopic mass440.365417 Da
  • ChemSpider ID21187613

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1-chrysenepropanoic acid, 1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1,4a,4b,6a,9,10-hexamethyl-2-(1-methylethenyl)-, (1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)- [ACD/Index Name]
3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-Hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]propanoic acid
3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-2-Isopropenyl-1,4a,4b,6a,9,10-hexamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1-chrysenyl]propanoic acid [ACD/IUPAC Name]
3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-2-Isopropenyl-1,4a,4b,6a,9,10-hexamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1-chrysenyl]propansäure [German] [ACD/IUPAC Name]
6812-81-3 [RN]
Acide 3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-2-isopropényl-1,4a,4b,6a,9,10-hexaméthyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadécahydro-1-chrysényl]propanoïque [French] [ACD/IUPAC Name]
Roburic Acid
(S)-1-(tert-Butoxycarbonyl)-2,3-dihydro-1H-pyrrole-2-carboxylic acid
[6812-81-3] [RN]
3-((1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl)propanoic acid
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  • Miscellaneous

    • Chemical Class:

      A tetracyclic triterpenoid with formula C<smallsub>30</smallsub>H<smallsub>40</smallsub>O<smallsub>2</smallsub> that is isolated from the roots of <ital>Gentiana dahurica</ital> and <ital>Gentiana mac rophylla</ital>. ChEBI CHEBI:132851
      A tetracyclic triterpenoid with formula C30H40O2 that is isolated from the roots of Gentiana dahurica and Gentiana mac; rophylla. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132851

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

Density: 1.0±0.1 g/cm3
Boiling Point: 528.5±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 87.9±6.0 kJ/mol
Flash Point: 424.9±25.0 °C
Index of Refraction: 1.532
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 11.09
ACD/LogD (pH 5.5): 9.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1132701.00
ACD/LogD (pH 7.4): 7.50
ACD/BCF (pH 7.4): 68693.40
ACD/KOC (pH 7.4): 18025.59
Polar Surface Area: 37 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 431.4±5.0 cm3

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