ChemSpider 2D Image | (2s,8r,9s,15s)-15-Cyclohexyl-9,12-Bis(Cyclopropylmethyl)-8-Hydroxy-20-Methyl-4,7,11,14,17-Pentaoxo-2-Phenyl-18-Oxa-3,6,10,12,13,16-Hexaazahenicosan-1-Oic Acid | C35H52N6O9

(2s,8r,9s,15s)-15-Cyclohexyl-9,12-Bis(Cyclopropylmethyl)-8-Hydroxy-20-Methyl-4,7,11,14,17-Pentaoxo-2-Phenyl-18-Oxa-3,6,10,12,13,16-Hexaazahenicosan-1-Oic Acid

  • Molecular FormulaC35H52N6O9
  • Average mass700.822 Da
  • Monoisotopic mass700.379578 Da
  • ChemSpider ID25058886
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2S)-({N-[(2R,3S,9S)-9-Cyclohexyl-3,6-bis(cyclopropylmethyl)-2-hydroxy-14-methyl-5,8,11-trioxo-12-oxa-4,6,7,10-tetraazapentadecan-1-oyl]glycyl}amino)(phenyl)acetic acid [ACD/IUPAC Name]
(2S)-({N-[(2R,3S,9S)-9-Cyclohexyl-3,6-bis(cyclopropylmethyl)-2-hydroxy-14-methyl-5,8,11-trioxo-12-oxa-4,6,7,10-tetraazapentadecan-1-oyl]glycyl}amino)(phenyl)essigsäure [German] [ACD/IUPAC Name]
(2s,8r,9s,15s)-15-Cyclohexyl-9,12-Bis(Cyclopropylmethyl)-8-Hydroxy-20-Methyl-4,7,11,14,17-Pentaoxo-2-Phenyl-18-Oxa-3,6,10,12,13,16-Hexaazahenicosan-1-Oic Acid
Acide (2S)-({N-[(2R,3S,9S)-9-cyclohexyl-3,6-bis(cyclopropylméthyl)-2-hydroxy-14-méthyl-5,8,11-trioxo-12-oxa-4,6,7,10-tetraazapentadecan-1-oyl]glycyl}amino)(phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[(5R,6S,12S)-12-cyclohexyl-6,9-bis(cyclopropylmethyl)-5-hydroxy-17-methyl-1,4,8,11,14-pentaoxo-15-oxa-3,7,9,10,13-pentaazaoctadec-1-yl]amino]-, (αS)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 181.1±0.3 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 4
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 2.40
ACD/KOC (pH 5.5): 13.74
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 216 Å2
Polarizability: 71.8±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 546.2±3.0 cm3

Click to predict properties on the Chemicalize site






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