ChemSpider 2D Image | (3xi,4alpha,5alpha)-O~3~-[(2S)-2-(Carboxymethyl)-2,6-dihydroxy-6-methylheptanoyl]-4-methylcephalotaxine | C29H39NO9

(3ξ,4α,5α)-O3-[(2S)-2-(Carboxymethyl)-2,6-dihydroxy-6-methylheptanoyl]-4-methylcephalotaxine

  • Molecular FormulaC29H39NO9
  • Average mass545.621 Da
  • Monoisotopic mass545.262512 Da
  • ChemSpider ID24541060

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3ξ,4α,5α)-O3-[(2S)-2-(Carboxymethyl)-2,6-dihydroxy-6-methylheptanoyl]-4-methylcephalotaxin [German] [ACD/IUPAC Name]
(3ξ,4α,5α)-O3-[(2S)-2-(Carboxymethyl)-2,6-dihydroxy-6-methylheptanoyl]-4-methylcephalotaxine [ACD/IUPAC Name]
(3ξ,4α,5α)-O3-[(2S)-2-(Carboxyméthyl)-2,6-dihydroxy-6-méthylheptanoyl]-4-méthylcephalotaxine [French] [ACD/IUPAC Name]
Cephalotaξne, O3-[(2S)-2-(carboxymethyl)-2,6-dihydroxy-6-methyl-1-oxoheptyl]-4-methyl-, (3ξ,4α,5α)- [ACD/Index Name]
3-[((2R,6R)-4-methoxy-2-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.0<2,6>.0<6,10>.0<15,19>]icosa-1(20),4,13,15(19)-tetraen-3-yl)oxycarbonyl](3S)-3,7-dihydroxy-7-methyloctanoic acid
Homoharringtonine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 729.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.7±3.0 kJ/mol
Flash Point: 394.8±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 140.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.64
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.69
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 399.5±5.0 cm3

Click to predict properties on the Chemicalize site


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