ChemSpider 2D Image | (4aS,6bR,8aS,10S,12R,12aR,12bS,14aS,14bS)-12-Hydroxy-10-[(4-hydroxybenzoyl)oxy]-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4a(2H)-picenecarboxylic acid | C37H52O6

(4aS,6bR,8aS,10S,12R,12aR,12bS,14aS,14bS)-12-Hydroxy-10-[(4-hydroxybenzoyl)oxy]-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4a(2H)-picenecarboxylic acid

  • Molecular FormulaC37H52O6
  • Average mass592.805 Da
  • Monoisotopic mass592.376404 Da
  • ChemSpider ID2339404

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4aS,6bR,8aS,10S,12R,12aR,12bS,14aS,14bS)-12-Hydroxy-10-[(4-hydroxybenzoyl)oxy]-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4a(2H)-picencarbonsäure [German] [ACD/IUPAC Name]
(4aS,6bR,8aS,10S,12R,12aR,12bS,14aS,14bS)-12-Hydroxy-10-[(4-hydroxybenzoyl)oxy]-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4a(2H)-picenecarboxylic acid [ACD/IUPAC Name]
155510-77-3 [RN]
4a(2H)-Picenecarboxylic acid, 1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-12-hydroxy-10-[(4-hydroxybenzoyl)oxy]-2,2,6b,9,9,12a,14a-heptamethyl-, (4aS,6bR,8aS,10S,12R,12aR,12bS,14a S,14bS)- [ACD/Index Name]
Acide (4aS,6bR,8aS,10S,12R,12aR,12bS,14aS,14bS)-12-hydroxy-10-[(4-hydroxybenzoyl)oxy]-2,2,6b,9,9,12a,14a-heptaméthyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadécahydro-4a(2H)-picènecarbo xylique [French] [ACD/IUPAC Name]
(4AS,6BR,8AS,10S,12R,12AR,12BS,14AS,14BS)-12-HYDROXY-10-(4-HYDROXYBENZOYLOXY)-2,2,6B,9,9,12A,14A-HEPTAMETHYL-1,2,3,4,4A,5,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14A,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID
(4AS,6BR,8AS,10S,12R,12AR,12BS,14AS,14BS)-12-HYDROXY-10-(4-HYDROXYBENZOYLOXY)-2,2,6B,9,9,12A,14A-HEPTAMETHYL-1,3,4,5,7,8,8A,10,11,12,12B,13,14,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID
(4aS,6bR,8aS,10S,12R,12aR,12bS,14aS,14bS)-12-hydroxy-10-[(4-hydroxybenzoyl)oxy]-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicene-4a(2H)-carboxylic
(4aS,6bR,8aS,10S,12R,12aR,12bS,14aS,14bS)-12-hydroxy-10-[(4-hydroxybenzoyl)oxy]-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicene-4a(2H)-carboxylic acid
1-Hydroxy-3-((4-hydroxybenzoyl)oxy)-D-friedoolean-14-en-28-oic acid (1β,3β)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Miscellaneous

    • Chemical Class:

      A pentacyclic triterpenoid that is the benzoate ester obtained by the condensation of the 3-hydroxy group of 1<stereo>beta</stereo>-hydroxymaprounic acid with <ital>p</ital>-hydroxybenzoic acid. Iso lated from <ital>Maprounea africana</ital>, it exhibits inhibitory activity against HIV-1 reverse transcriptase. ChEBI CHEBI:66671
      A pentacyclic triterpenoid that is the benzoate ester obtained by the condensation of the 3-hydroxy group of 1beta-hydroxymaprounic acid with p-hydroxybenzoic acid. Iso; lated from Maprounea african a, it exhibits inhibitory activity against HIV-1 reverse transcriptase. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66671
      A pentacyclic triterpenoid that is the benzoate ester obtained by the condensation of the 3-hydroxy group of 1beta-hydroxymaprounic acid with p-hydroxybenzoic acid. Isolated from Maprounea africana, it exhibits inhibitory activity against HIV-1 reverse transcriptase. ChEBI CHEBI:66671

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

Density: 1.2±0.1 g/cm3
Boiling Point: 695.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 211.0±25.0 °C
Index of Refraction: 1.595
Molar Refractivity: 166.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 9.96
ACD/LogD (pH 5.5): 8.43
ACD/BCF (pH 5.5): 836701.81
ACD/KOC (pH 5.5): 301169.38
ACD/LogD (pH 7.4): 6.56
ACD/BCF (pH 7.4): 11252.27
ACD/KOC (pH 7.4): 4050.24
Polar Surface Area: 104 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 489.3±5.0 cm3

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