ChemSpider 2D Image | (2S,5R,6R)-6-{[{[(3,4-Dihydroxybenzoyl)(3-hydroxypropyl)carbamoyl]amino}(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | C27H30N4O9S

(2S,5R,6R)-6-{[{[(3,4-Dihydroxybenzoyl)(3-hydroxypropyl)carbamoyl]amino}(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

  • Molecular FormulaC27H30N4O9S
  • Average mass586.614 Da
  • Monoisotopic mass586.173340 Da
  • ChemSpider ID117978
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

(2S,5R,6R)-6-{[{[(3,4-Dihydroxybenzoyl)(3-hydroxypropyl)carbamoyl]amino}(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5R,6R)-6-{[{[(3,4-Dihydroxybenzoyl)(3-hydroxypropyl)carbamoyl]amino}(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[2-[[[(3,4-dihydroxybenzoyl)(3-hydroxypropyl)amino]carbonyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- [ACD/Index Name]
Acide (2S,5R,6R)-6-[(2-{[(3,4-dihydroxybenzoyl)(3-hydroxypropyl)carbamoyl]amino}-2-phénylacétyl)amino]-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
(2S,5R,6R)-6-[[2-[[(3,4-Dihydroxybenzoyl)-(3-hydroxypropyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
112421-25-7 [RN]
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((((((3,4-dihydroxybenzoyl)(3-hydroxypropyl)amino)carbonyl)amino)phenylacetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2α,5α,6β(S*)))-
6-((((((3,4-Dihydroxybenzoyl)(3-hydroxypropyl)amino)carbonyl)amino)phenylacetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid (2S-(2α,5α,6β(S*)))-
6-(2-(3-(3,4-Dihydroxybenzoyl)-3-(3-hydroxypropyl)-1-ureido)-2-phenylacetamido)penicillanic acid
81819-61-6 [RN]

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

AO 1100 [DBID]
AO-1100 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.715
Molar Refractivity: 146.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.22
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 222 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 93.3±5.0 dyne/cm
Molar Volume: 373.1±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement