ChemSpider 2D Image | 4beta-methylzymosterol-4alpha-carboxylic acid | C29H46O3

4β-methylzymosterol-4α-carboxylic acid

  • Molecular FormulaC29H46O3
  • Average mass442.674 Da
  • Monoisotopic mass442.344696 Da
  • ChemSpider ID20059528
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3β,4α,5α)-3-Hydroxy-4-methylcholesta-8,24-dien-4-carbonsäure [German] [ACD/IUPAC Name]
(3β,4α,5α)-3-Hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid [ACD/IUPAC Name]
4a-Carboxy-4b-methyl-5a-cholesta-8,24-dien-3b-ol
4α-carboxy-4β-methyl-5α-cholesta-8,24-dien-3β-ol
4β-methylzymosterol-4α-carboxylic acid
Acide (3β,4α,5α)-3-hydroxy-4-méthylcholesta-8,24-diène-4-carboxylique [French] [ACD/IUPAC Name]
Cholesta-8,24-diene-4-carboxylic acid, 3-hydroxy-4-methyl-, (3β,4α,5α)- [ACD/Index Name]
(2S,5S,6S,7R,11R,14R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-1(10)-ene-6-carboxylic acid
(3??,4??,5??)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylate
(3??,4??,5??)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Miscellaneous
    • Chemical Class:

      A 3<stereo>beta</stereo>-sterol that consists of 4<stereo>beta</stereo>-methylzymosterol in which the 4<stereo>alpha</stereo>-hydrogen is replaced by a carboxy group. ChEBI CHEBI:50591
      A 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a carboxy group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50591
    • Compound Source:

      cholesterol biosynthesis I PlantCyc CPD-4577
      Linum usitatissimum PlantCyc CPD-4577
    • Bio Activity:

      4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol + NAD(P)+ -> 3-dehydro-4-methylzymosterol + CO2 + NAD(P)H PlantCyc CPD-4577
      4alpha-formyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol + 2 a ferrocytochrome b5 + oxygen + H+ -> 4alpha-carboxy-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol + 2 a ferricytochrome b5 + H2O PlantCyc CPD-4577

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 558.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.6±6.0 kJ/mol
Flash Point: 305.7±26.6 °C
Index of Refraction: 1.549
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.00
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 44908.49
ACD/KOC (pH 5.5): 33058.11
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 736.26
ACD/KOC (pH 7.4): 541.98
Polar Surface Area: 58 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 410.0±5.0 cm3

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