ChemSpider 2D Image | (3'S,6'R,13'R,16'S,23'R,24a'S)-6'-[(2S)-4-amino-2-hydroxybutyl]-23'-hydroxy-3',13',16'-tris(hydroxymethyl)tetradecahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i][1,4,7,10,13,16,19]heptaazacyclodocosine]-1',4',7',11',14',17',20'(8'H,18'H)-heptone | C27H44N8O12

(3'S,6'R,13'R,16'S,23'R,24a'S)-6'-[(2S)-4-amino-2-hydroxybutyl]-23'-hydroxy-3',13',16'-tris(hydroxymethyl)tetradecahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i][1,4,7,10,13,16,19]heptaazacyclodocosine]-1',4',7',11',14',17',20'(8'H,18'H)-heptone

  • Molecular FormulaC27H44N8O12
  • Average mass672.685 Da
  • Monoisotopic mass672.307861 Da
  • ChemSpider ID23311321
  • defined stereocentres - 7 of 7 defined stereocentres


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(3'S,6'R,13'R,16'S,23'R,24a'S)-6'-[(2S)-4-Amino-2-hydroxybutyl]-23'-hydroxy-3',13',16'-tris(hydroxymethyl)tetradecahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i][1,4,7,10,13,16,19]heptaazacyclodocosine] -1',4',7',11',14',17',20'(8'H,18'H)-heptone [ACD/IUPAC Name]
(3'S,6'R,13'R,16'S,23'R,24a'S)-6'-[(2S)-4-amino-2-hydroxybutyl]-23'-hydroxy-3',13',16'-tris(hydroxymethyl)tetradecahydrospiro[cyclopropane-1,19'-pyrrolo[2,1-i][1,4,7,10,13,16,19]heptaazacyclodocosine]-1',4',7',11',14',17',20'(8'H,18'H)-heptone
Spiro[cyclopropane-1,19'(20'H)-pyrrolo[2,1-i][1,4,7,10,13,16,19]heptaazacyclodocosine]-1',4',7',11',14',17',20'(8'H,18'H)-heptone, 6'-[(2S)-4-amino-2-hydroxybutyl]tetradecahydro-23'-hydroxy-3',13',16' -tris(hydroxymethyl)-, (3'S,6'R,13'R,16'S,23'R,24a'S)- [ACD/Index Name]
spiro[cyclopropane-1,19'(20'H)-pyrrolo[2,1-i][1,4,7,10,13,16,19]heptaazacyclodocosine]-1',4',7',11',14',17',20'(8'H,18'H)-heptone, 6'-[(2S)-4-amino-2-hydroxybutyl]tetradecahydro-23'-hydroxy-3',13',16'-tris(hydroxymethyl)-, (3'S,6'R,13'R,16'S,23'R,24a'S)-
serinocyclin A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1372.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 233.9±6.0 kJ/mol
Flash Point: 784.1±34.3 °C
Index of Refraction: 1.646
Molar Refractivity: 158.7±0.4 cm3
#H bond acceptors: 20
#H bond donors: 13
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -11.73
ACD/LogD (pH 5.5): -13.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 322 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 91.6±5.0 dyne/cm
Molar Volume: 437.1±5.0 cm3

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