ChemSpider 2D Image | (12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1~2,5~.1~6,9~.1~13,16~.1~17,20~.1~21,24~]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25 | C32H34N10O8

(12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25

  • Molecular FormulaC32H34N10O8
  • Average mass686.675 Da
  • Monoisotopic mass686.256104 Da
  • ChemSpider ID35033989
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(12S,27S)-12,27-Bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13 (34),15,17(33),19,21(32),23,28(31)-dodecaen-10,25-dion [German] [ACD/IUPAC Name]
(12S,27S)-12,27-Bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13 (34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione [ACD/IUPAC Name]
(12S,27S)-12,27-Bis(4-aminobutyl)-4,30-diméthyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13 (34),15,17(33),19,21(32),23,28(31)-dodécaène-10,25-dione [French] [ACD/IUPAC Name]
(12S,27S)-12,27-bis(4-aminobutyl)-4,30-dimethyl-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25
3,7,14,18,22,29-Hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31),30-dodecaene-10,25- 
dione, 12,27-bis(4-aminobutyl)-4,30-dimethyl-, (12S,27S)- [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: 1.564
Molar Refractivity: 169.2±0.3 cm3
#H bond acceptors: 18
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -2.88
ACD/LogD (pH 5.5): -5.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 266 Å2
Polarizability: 67.1±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 520.4±3.0 cm3

Click to predict properties on the Chemicalize site






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