ChemSpider 2D Image | 3-beta-O-(E)-coumaroyl-D:C-friedooleana-7,9(11)-dien-29-oic acid | C39H52O5

3-β-O-(E)-coumaroyl-D:C-friedooleana-7,9(11)-dien-29-oic acid

  • Molecular FormulaC39H52O5
  • Average mass600.827 Da
  • Monoisotopic mass600.381470 Da
  • ChemSpider ID28532956

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-{[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]oxy}-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydro-2-picencarbonsäure [German] [ACD/IUPAC Name]
(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-{[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]oxy}-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydro-2-picenecarboxylic aci d [ACD/IUPAC Name]
1038596-65-4 [RN]
2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydro-10-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2,4a,6a,9,9,12a,14a-heptamethyl-, (2R,4aS,6aS,8aR,10S,12a S,14aS,14bR)- [ACD/Index Name]
3-β-O-(E)-coumaroyl-D:C-friedooleana-7,9(11)-dien-29-oic acid
Acide (2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-{[(2E)-3-(4-hydroxyphényl)-2-propenoyl]oxy}-2,4a,6a,9,9,12a,14a-heptaméthyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,14,14a,14b-octadécahydro-2-picènecarboxyl ique [French] [ACD/IUPAC Name]
(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicene-2-carboxylic acid

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

NSC 620336 [DBID]
  • Miscellaneous

    • Chemical Class:

      A pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of <stereo>trans</stereo>-4-coumaric acid with D:C-friedoolean-7,9(11)-dien-3<stereo>beta</stereo>-ol-29-oic acid. It is isolated from the stems of <ital>Lagenaria siceraria</ital> and exhibits cytotoxic activity against human hepatoma SK-Hep 1 cells. ChEBI CHEBI:65663
      A pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic ; acid. It is isolated from the st ems of Lagenaria siceraria and exhibits cytotoxic activity against human hepatoma SK-Hep 1 cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65663
      A pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid. It is isolated from the stem s of Lagenaria siceraria and exhibits cytotoxic activity against human hepatoma SK-Hep 1 cells. ChEBI CHEBI:65663

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

Density: 1.2±0.1 g/cm3
Boiling Point: 704.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.2±3.0 kJ/mol
Flash Point: 211.9±26.4 °C
Index of Refraction: 1.597
Molar Refractivity: 173.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 10.90
ACD/LogD (pH 5.5): 9.42
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1382513.38
ACD/LogD (pH 7.4): 7.63
ACD/BCF (pH 7.4): 87909.54
ACD/KOC (pH 7.4): 22071.31
Polar Surface Area: 84 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 509.4±5.0 cm3

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