Found 18 results

Search term: MF = 'C_{39}H_{60}O_{8}'
ChemSpider 2D Image | (3alpha,12alpha,25S)-3-{[(3S)-3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-12-methoxy-24-methylenelanosta-7,9(11)-dien-26-oic acid | C39H60O8

(3α,12α,25S)-3-{[(3S)-3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-12-methoxy-24-methylenelanosta-7,9(11)-dien-26-oic acid

  • Molecular FormulaC39H60O8
  • Average mass656.889 Da
  • Monoisotopic mass656.428833 Da
  • ChemSpider ID78442163

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α,12α,25S)-3-{[(3S)-3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-12-methoxy-24-methylenelanosta-7,9(11)-dien-26-oic acid [ACD/IUPAC Name]
(3α,12α,25S)-3-{[(3S)-3-Hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-12-methoxy-24-methylenlanosta-7,9(11)-dien-26-säure [German] [ACD/IUPAC Name]
Acide (3α,12α,25S)-3-{[(3S)-3-hydroxy-5-méthoxy-3-méthyl-5-oxopentanoyl]oxy}-12-méthoxy-24-méthylènelanosta-7,9(11)-dién-26-oïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, (3α,12α,25S)-26-hydroxy-12-methoxy-24-methylene-26-oxolanosta-7,9(11)-dien-3-yl methyl ester, (3S)- [ACD/Index Name]
Piptolinic acid A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 722.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.6±6.0 kJ/mol
Flash Point: 211.1±26.4 °C
Index of Refraction: 1.541
Molar Refractivity: 181.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 8.21
ACD/LogD (pH 5.5): 6.75
ACD/BCF (pH 5.5): 47128.34
ACD/KOC (pH 5.5): 41161.12
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 740.61
ACD/KOC (pH 7.4): 646.84
Polar Surface Area: 119 Å2
Polarizability: 72.1±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 578.6±5.0 cm3

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