ChemSpider 2D Image | A23187 | C29H37N3O6

A23187

  • Molecular FormulaC29H37N3O6
  • Average mass523.621 Da
  • Monoisotopic mass523.268250 Da
  • ChemSpider ID10131749
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

ANTIBIOTIC A 23187
4-Benzoxazolecarboxylic acid, 5-(methylamino)-2-[[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(1S)-1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undec-2-yl]methyl]- [ACD/Index Name]
5-(Methylamino)-2-({(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazol-4-carbonsäure [German] [ACD/IUPAC Name]
5-(Methylamino)-2-({(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid [ACD/IUPAC Name]
5-(Methylamino)-2-({(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid
A23187 [Wiki]
Acide 5-(méthylamino)-2-({(2R,3R,6S,8S,9R,11R)-3,9,11-triméthyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)-2-propanyl]-1,7-dioxaspiro[5.5]undéc-2-yl}méthyl)-1,3-benzoxazole-4-carboxylique [French] [ACD/IUPAC Name]
Calcimycin
2-[[(2S,3R,5R,6S,8R,9R)-2-[(1S)-2-keto-1-methyl-2-(1H-pyrrol-2-yl)ethyl]-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-(methylamino)-1,3-benzoxazole-4-carboxylic acid
5-(methylamino)-2-[[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(1S)-1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undec-2-yl]methyl-4-benzoxazolecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

21186_FLUKA [DBID]
A-23187 [DBID]
C7522_SIGMA [DBID]
EU-0100317 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 710.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 383.4±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 141.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 29.59
ACD/KOC (pH 5.5): 76.56
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 26.90
ACD/KOC (pH 7.4): 69.60
Polar Surface Area: 127 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 406.9±5.0 cm3

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