ChemSpider 2D Image | (5S,9R,12S)-12-[3-(Aminomethyl)phenyl]-5-benzyl-10-hydroxy-9-isopropyl-3-oxo-1-phenyl-2-oxa-7-thia-4,8-diaza-10-phosphatridecan-13-oic acid 7,7,10-trioxide | C31H40N3O8PS

(5S,9R,12S)-12-[3-(Aminomethyl)phenyl]-5-benzyl-10-hydroxy-9-isopropyl-3-oxo-1-phenyl-2-oxa-7-thia-4,8-diaza-10-phosphatridecan-13-oic acid 7,7,10-trioxide

  • Molecular FormulaC31H40N3O8PS
  • Average mass645.703 Da
  • Monoisotopic mass645.227356 Da
  • ChemSpider ID25056601

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5s,9r,10r,12s)-12-[3-(Aminomethyl)phenyl]-5-Benzyl-10-Hydroxy-9-Isopropyl-3-Oxo-1-Phenyl-2-Oxa-7-Thia-4,8-Diaza-10-Phosphatridecan-13-Oic Acid 7,7,10-Trioxide
(5S,9R,12S)-12-[3-(Aminomethyl)phenyl]-5-benzyl-10-hydroxy-9-isopropyl-3-oxo-1-phenyl-2-oxa-7-thia-4,8-diaza-10-phosphatridecan-13-oic acid 7,7,10-trioxide [ACD/IUPAC Name]
(5S,9R,12S)-12-[3-(Aminomethyl)phenyl]-5-benzyl-10-hydroxy-9-isopropyl-3-oxo-1-phenyl-2-oxa-7-thia-4,8-diaza-10-phosphatridecan-13-säure-7,7,10-trioxid [German] [ACD/IUPAC Name]
Acide (5S,9R,12S) 7,7,10-trioxyde de 12-[3-(aminométhyl)phényl]-5-benzyl-10-hydroxy-9-isopropyl-3-oxo-1-phényl-2-oxa-7-thia-4,8-diaza-10-phosphatridécan-13-oïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3-(aminomethyl)-α-[[hydroxy[(1R)-2-methyl-1-[[[(2S)-3-phenyl-2-[[(phenylmethoxy)carbonyl]amino]propyl]sulfonyl]amino]propyl]phosphinyl]methyl]-, (αS)- [ACD/Index Name]

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

983 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.602
Molar Refractivity: 167.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 4.76
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 489.0±3.0 cm3

Click to predict properties on the Chemicalize site


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