ChemSpider 2D Image | (4aS,6aR,6bR,10S,12aR,14bS)-6a-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic ac id | C38H52O6

(4aS,6aR,6bR,10S,12aR,14bS)-6a-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic ac id

  • Molecular FormulaC38H52O6
  • Average mass604.816 Da
  • Monoisotopic mass604.376404 Da
  • ChemSpider ID4438904

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(4aS,6aR,6bR,10S,12aR,14bS)-6a-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picencarbonsäure (n on-preferred name) [German] [ACD/IUPAC Name]
(4aS,6aR,6bR,10S,12aR,14bS)-6a-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenecarboxylic ac id [ACD/IUPAC Name]
Acide (4aS,6aR,6bR,10S,12aR,14bS)-6a-[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]-10-hydroxy-2,2,6b,9,9,12a-hexaméthyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydro-4a(2H)-picènecarboxy lique [French] [ACD/IUPAC Name]
(4aS,6aR,6bR,10S,12aR,14bS)-6a-[(E)-3-(3,4-Dihydroxy-phenyl)-allanoyl]-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid
Uncarinic acid A

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

AIDS227005 [DBID]
AIDS-227005 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 747.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 419.7±29.4 °C
Index of Refraction: 1.615
Molar Refractivity: 170.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 8.93
ACD/LogD (pH 5.5): 7.33
ACD/BCF (pH 5.5): 115910.09
ACD/KOC (pH 5.5): 69174.69
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 1823.05
ACD/KOC (pH 7.4): 1087.99
Polar Surface Area: 115 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 58.9±5.0 dyne/cm
Molar Volume: 488.8±5.0 cm3

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