ChemSpider 2D Image | (4S,7S,10aS)-4-({(2S)-2-[(3-Methoxy-3-oxopropyl)sulfanyl]-3-phenylpropanoyl}amino)-5-oxooctahydro-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid 1-oxide | C23H30N2O7S2

(4S,7S,10aS)-4-({(2S)-2-[(3-Methoxy-3-oxopropyl)sulfanyl]-3-phenylpropanoyl}amino)-5-oxooctahydro-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid 1-oxide

  • Molecular FormulaC23H30N2O7S2
  • Average mass510.624 Da
  • Monoisotopic mass510.149445 Da
  • ChemSpider ID4932178

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(4S,7S,10aS)-4-({(2S)-2-[(3-Methoxy-3-oxopropyl)sulfanyl]-3-phenylpropanoyl}amino)-5-oxooctahydro-7H-pyrido[2,1-b][1,3]thiazepin-7-carbonsäure-1-oxid [German] [ACD/IUPAC Name]
(4S,7S,10aS)-4-({(2S)-2-[(3-Methoxy-3-oxopropyl)sulfanyl]-3-phenylpropanoyl}amino)-5-oxooctahydro-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid 1-oxide [ACD/IUPAC Name]
7H-Pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid, octahydro-4-[[(2S)-2-[(3-methoxy-3-oxopropyl)thio]-1-oxo-3-phenylpropyl]amino]-5-oxo-, 1-oxide, (4S,7S,10aS)- [ACD/Index Name]
Acide (4S,7S,10aS) 1-oxyde de 4-({(2S)-2-[(3-méthoxy-3-oxopropyl)sulfanyl]-3-phénylpropanoyl}amino)-5-oxooctahydro-7H-pyrido[2,1-b][1,3]thiazépine-7-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 857.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.6±3.0 kJ/mol
Flash Point: 472.6±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 129.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 72.9±5.0 dyne/cm
Molar Volume: 361.2±5.0 cm3

Click to predict properties on the Chemicalize site


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