Found 13 results

Search term: MF = 'C_{33}H_{51}NO_{8}'
ChemSpider 2D Image | {(1S,4aS,5R,6S,8aS)-5-[(2-Hydroxy-5-methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)methyl]-5,6,8a-trimethyldecahydro-1-naphthalenyl}methyl 6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoate | C33H51NO8

{(1S,4aS,5R,6S,8aS)-5-[(2-Hydroxy-5-methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)methyl]-5,6,8a-trimethyldecahydro-1-naphthalenyl}methyl 6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoate

  • Molecular FormulaC33H51NO8
  • Average mass589.760 Da
  • Monoisotopic mass589.361450 Da
  • ChemSpider ID356362

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

{(1S,4aS,5R,6S,8aS)-5-[(2-Hydroxy-5-methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)methyl]-5,6,8a-trimethyldecahydro-1-naphthalenyl}methyl 6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoate [ACD/IUPAC Name]
{(1S,4aS,5R,6S,8aS)-5-[(2-Hydroxy-5-methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)methyl]-5,6,8a-trimethyldecahydro-1-naphthalinyl}methyl-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoat [German] [ACD/IUPAC Name]
6-({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)hexanoate de {(1S,4aS,5R,6S,8aS)-5-[(2-hydroxy-5-méthoxy-3,6-dioxo-1,4-cyclohexadién-1-yl)méthyl]-5,6,8a-triméthyldécahydro-1-naphtalényl}méthyle [French] [ACD/IUPAC Name]
Hexanoic acid, 6-[[(1,1-dimethylethoxy)carbonyl]amino]-, [(1S,4aS,5R,6S,8aS)-decahydro-5-[(2-hydroxy-5-methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)methyl]-5,6,8a-trimethyl-1-naphthalenyl]methyl ester [ACD/Index Name]

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

NCI60_040086 [DBID]
NSC716061 [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: 678.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.9±6.0 kJ/mol
Flash Point: 364.1±31.5 °C
Index of Refraction: 1.534
Molar Refractivity: 158.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 7.61
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 159.11
ACD/KOC (pH 5.5): 250.37
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 18.84
ACD/KOC (pH 7.4): 29.64
Polar Surface Area: 128 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 510.2±5.0 cm3

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