ChemSpider 2D Image | (1S,5R)-1,5-Anhydro-1-(carboxymethyl)-3-C-(chloromethyl)-2-deoxy-5-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-(isobutyryloxy)-2-pentenoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methyl-1,3-pentadi en-1-yl}-D-erythro-pentitol | C30H46ClNO9

(1S,5R)-1,5-Anhydro-1-(carboxymethyl)-3-C-(chloromethyl)-2-deoxy-5-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-(isobutyryloxy)-2-pentenoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methyl-1,3-pentadi en-1-yl}-D-erythro-pentitol

  • Molecular FormulaC30H46ClNO9
  • Average mass600.141 Da
  • Monoisotopic mass599.286133 Da
  • ChemSpider ID29418221

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,5R)-1,5-Anhydro-1-(carboxymethyl)-3-C-(chlormethyl)-2-desoxy-5-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-(isobutyryloxy)-2-pentenoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methyl-1,3-pentadi en-1-yl}-D-erythro-pentitol [German] [ACD/IUPAC Name]
(1S,5R)-1,5-Anhydro-1-(carboxymethyl)-3-C-(chloromethyl)-2-deoxy-5-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-(isobutyryloxy)-2-pentenoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methyl-1,3-pentadi en-1-yl}-D-erythro-pentitol [ACD/IUPAC Name]
(1S,5R)-1,5-Anhydro-1-(carboxyméthyl)-3-C-(chlorométhyl)-2-désoxy-5-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-(isobutyryloxy)-2-pentenoyl]amino}-3,6-diméthyltétrahydro-2H-pyran-2-yl]-3-méthyl-1,3-pentad ién-1-yl}-D-érythro-pentitol [French] [ACD/IUPAC Name]
D-arabino-Heptonic acid, 3,7-anhydro-5-C-(chloromethyl)-2,4-dideoxy-7-C-[(1E,3E)-3-methyl-5-[(2S,3S,5R,6R)-tetrahydro-3,6-dimethyl-5-[[(2Z,4S)-4-(2-methyl-1-oxopropoxy)-1-oxo-2-penten-1-yl]amino]-2H-p yran-2-yl]-1,3-pentadien-1-yl]-, (7R)- [ACD/Index Name]
1426953-24-3 [RN]
2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z,4S)-4-(2-methylpropanoyloxy)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetic acid
Thailanstatin C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 776.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 128.9±6.0 kJ/mol
Flash Point: 423.6±32.9 °C
Index of Refraction: 1.550
Molar Refractivity: 154.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 4.93
ACD/KOC (pH 5.5): 48.60
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 486.2±5.0 cm3

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