ChemSpider 2D Image | (3S)-3,6-Diamino-N-[(3S,6Z,9S,12S,15S)-3-[(4R,6R)-2-amino-6-hydroxy-1,4,5,6-tetrahydro-4-pyrimidinyl]-6-[(carbamoylamino)methylene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyc lohexadecan-15-yl]hexanamide | C25H43N13O10

(3S)-3,6-Diamino-N-[(3S,6Z,9S,12S,15S)-3-[(4R,6R)-2-amino-6-hydroxy-1,4,5,6-tetrahydro-4-pyrimidinyl]-6-[(carbamoylamino)methylene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyc lohexadecan-15-yl]hexanamide

  • Molecular FormulaC25H43N13O10
  • Average mass685.690 Da
  • Monoisotopic mass685.325562 Da
  • ChemSpider ID114816627

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S)-3,6-Diamino-N-[(3S,6Z,9S,12S,15S)-3-[(4R,6R)-2-amino-6-hydroxy-1,4,5,6-tetrahydro-4-pyrimidinyl]-6-[(carbamoylamino)methylen]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacycl ohexadecan-15-yl]hexanamid [German] [ACD/IUPAC Name]
(3S)-3,6-Diamino-N-[(3S,6Z,9S,12S,15S)-3-[(4R,6R)-2-amino-6-hydroxy-1,4,5,6-tetrahydro-4-pyrimidinyl]-6-[(carbamoylamino)methylene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyc lohexadecan-15-yl]hexanamide [ACD/IUPAC Name]
(3S)-3,6-Diamino-N-[(3S,6Z,9S,12S,15S)-3-[(4R,6R)-2-amino-6-hydroxy-1,4,5,6-tétrahydro-4-pyrimidinyl]-6-[(carbamoylamino)méthylène]-9,12-bis(hydroxyméthyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyc lohexadécan-15-yl]hexanamide [French] [ACD/IUPAC Name]
Hexanamide, 3,6-diamino-N-[(3S,6Z,9S,12S,15S)-6-[[(aminocarbonyl)amino]methylene]-3-[(4R,6R)-2-amino-1,4,5,6-tetrahydro-6-hydroxy-4-pyrimidinyl]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,1 3-pentaazacyclohexadec-15-yl]-, (3S)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.762
Molar Refractivity: 156.3±0.5 cm3
#H bond acceptors: 23
#H bond donors: 19
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -10.98
ACD/LogD (pH 5.5): -15.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -15.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 393 Å2
Polarizability: 62.0±0.5 10-24cm3
Surface Tension: 91.8±7.0 dyne/cm
Molar Volume: 379.0±7.0 cm3

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