ChemSpider 2D Image | (5R,10S)-7,9-Dibromo-N-{(2S)-4-[(diaminomethylene)amino]-2-hydroxybutyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide | C15H21Br2N5O5

(5R,10S)-7,9-Dibromo-N-{(2S)-4-[(diaminomethylene)amino]-2-hydroxybutyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

  • Molecular FormulaC15H21Br2N5O5
  • Average mass511.166 Da
  • Monoisotopic mass508.990936 Da
  • ChemSpider ID552487

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5R,10S)-7,9-Dibrom-N-{(2S)-4-[(diaminomethylen)amino]-2-hydroxybutyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-carboxamid [German] [ACD/IUPAC Name]
(5R,10S)-7,9-Dibromo-N-{(2S)-4-[(diaminomethylene)amino]-2-hydroxybutyl}-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide [ACD/IUPAC Name]
(5R,10S)-7,9-Dibromo-N-{(2S)-4-[(diaminométhylène)amino]-2-hydroxybutyl}-10-hydroxy-8-méthoxy-1-oxa-2-azaspiro[4.5]déca-2,6,8-triène-3-carboxamide [French] [ACD/IUPAC Name]
1-Oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide, 7,9-dibromo-N-[(2S)-4-[(diaminomethylene)amino]-2-hydroxybutyl]-10-hydroxy-8-methoxy-, (5R,10S)- [ACD/Index Name]
1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide, N-[4-[(aminoiminomethyl)amino]-2-hydroxybutyl]-7,9-dibromo-10-hydroxy-8-methoxy-, (5R,10S)-
7,9-Dibromo-10-hydroxy-8-methoxy-1-oxa-2-aza-spiro[4.5]deca-2,6,8-triene-3-carboxylic acid (4-guanidino-2-hydroxy-butyl)-amide
caissarine A
rel-(5R,10S)-N-(4-{[amino(imino)methyl]amino}-2-hydroxybutyl)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.702
Molar Refractivity: 100.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.40
ACD/LogD (pH 5.5): -1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 69.2±7.0 dyne/cm
Molar Volume: 259.1±7.0 cm3

Click to predict properties on the Chemicalize site


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