Found 12 results

Search term: C49H74N10O12 (Found by molecular formula)
ChemSpider 2D Image | (2E,5R,8S,11R,15S,19S,22R)-15-{3-[(Diaminomethylene)amino]propyl}-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-5,19-dimethyl-8-[(2S)-2-methylbutyl]-3,6,9,13,16,20 ,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | C49H74N10O12

(2E,5R,8S,11R,15S,19S,22R)-15-{3-[(Diaminomethylene)amino]propyl}-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-5,19-dimethyl-8-[(2S)-2-methylbutyl]-3,6,9,13,16,20 ,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

  • Molecular FormulaC49H74N10O12
  • Average mass995.172 Da
  • Monoisotopic mass994.548767 Da
  • ChemSpider ID78438520

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2E,5R,8S,11R,15S,19S,22R)-15-{3-[(Diaminomethylen)amino]propyl}-2-ethyliden-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-5,19-dimethyl-8-[(2S)-2-methylbutyl]-3,6,9,13,16,20,2 5-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosan-11,22-dicarbonsäure [German] [ACD/IUPAC Name]
(2E,5R,8S,11R,15S,19S,22R)-15-{3-[(Diaminomethylene)amino]propyl}-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-5,19-dimethyl-8-[(2S)-2-methylbutyl]-3,6,9,13,16,20 ,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid [ACD/IUPAC Name]
1,4,7,10,14,17,21-Heptaazacyclopentacosane-11,22-dicarboxylic acid, 15-[3-[(diaminomethylene)amino]propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-1,3-heptadien-1-yl]-5,19-dimet hyl-8-[(2S)-2-methylbutyl]-3,6,9,13,16,20,25-heptaoxo-, (2E,5R,8S,11R,15S,19S,22R)- [ACD/Index Name]
Acide (2E,5R,8S,11R,15S,19S,22R)-15-{3-[(diaminométhylène)amino]propyl}-2-éthylidène-18-[(1E,3E,5S,6S)-6-méthoxy-3,5-diméthyl-7-phényl-1,3-heptadién-1-yl]-5,19-diméthyl-8-[(2S)-2-méthylbutyl]-3,6,9,13 ,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylique [French] [ACD/IUPAC Name]
(E)-Dhb-microcystin-HilR

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: 1.601
Molar Refractivity: 260.8±0.5 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -4.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 352 Å2
Polarizability: 103.4±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 761.7±7.0 cm3

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