ChemSpider 2D Image | (12S,14S,17E)-7-Chloro-23-(cyclopropylmethyl)-12-(hydroxymethyl)-15,20-dioxa-2,4,5,9,11,23-hexaazahexacyclo[19.7.1.1~3,10~.1~11,14~.0~4,8~.0~22,27~]hentriaconta-1(29),3(31),5,7,9,17,21,27-octaen-24-on e | C28H31ClN6O4

(12S,14S,17E)-7-Chloro-23-(cyclopropylmethyl)-12-(hydroxymethyl)-15,20-dioxa-2,4,5,9,11,23-hexaazahexacyclo[19.7.1.13,10.111,14.04,8.022,27]hentriaconta-1(29),3(31),5,7,9,17,21,27-octaen-24-on e

  • Molecular FormulaC28H31ClN6O4
  • Average mass551.036 Da
  • Monoisotopic mass550.209534 Da
  • ChemSpider ID76793642

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(12S,14S,17E)-7-Chlor-23-(cyclopropylmethyl)-12-(hydroxymethyl)-15,20-dioxa-2,4,5,9,11,23-hexaazahexacyclo[19.7.1.13,10.111,14.04,8.022,27]hentriaconta-1(29),3(31),5,7,9,17,21,27-octaen-24-on [German] [ACD/IUPAC Name]
(12S,14S,17E)-7-Chloro-23-(cyclopropylmethyl)-12-(hydroxymethyl)-15,20-dioxa-2,4,5,9,11,23-hexaazahexacyclo[19.7.1.13,10.111,14.04,8.022,27]hentriaconta-1(29),3(31),5,7,9,17,21,27-octaen-24-on ; e [ACD/IUPAC Name]
(12S,14S,17E)-7-Chloro-23-(cyclopropylméthyl)-12-(hydroxyméthyl)-15,20-dioxa-2,4,5,9,11,23-hexaazahexacyclo[19.7.1.13,10.111,14.04,8.022,27]héntriaconta-1(29),3(31),5,7,9,17,21,27-octaén-24-on ; e [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.770
Molar Refractivity: 143.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 98.23
ACD/KOC (pH 5.5): 928.00
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 98.33
ACD/KOC (pH 7.4): 928.92
Polar Surface Area: 104 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 67.3±7.0 dyne/cm
Molar Volume: 346.4±7.0 cm3

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