ChemSpider 2D Image | (2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13E)-15-Amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxo-7,9,11,13-pentadecatetraen-1-yl]-7-[(2E)-3-{2-[(2S)-4-{[(2S,3S,4S)-4-(dimethylamino
)-2,3-dihydroxy-5-methoxypentanoyl]amino}-2-butanyl]-1,3-oxazol-4-yl}-2-propen-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-3-yl dihydrogen phosphate | C50H83N4O16P

(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13E)-15-Amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxo-7,9,11,13-pentadecatetraen-1-yl]-7-[(2E)-3-{2-[(2S)-4-{[(2S,3S,4S)-4-(dimethylamino )-2,3-dihydroxy-5-methoxypentanoyl]amino}-2-butanyl]-1,3-oxazol-4-yl}-2-propen-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-3-yl dihydrogen phosphate

  • Molecular FormulaC50H83N4O16P
  • Average mass1027.185 Da
  • Monoisotopic mass1026.554199 Da
  • ChemSpider ID8186870
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres


More details:






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

(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13E)-15-Amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxo-7,9,11,13-pentadecatetraen-1-yl]-7-[(2E)-3-{2-[(2S)-4-{[(2S,3S,4S)-4-(dimethylamino )-2,3-dihydroxy-5-methoxypentanoyl]amino}-2-butanyl]-1,3-oxazol-4-yl}-2-propen-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-3-yl dihydrogen phosphate [ACD/IUPAC Name]
(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13E)-15-Amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxo-7,9,11,13-pentadecatetraen-1-yl]-7-[(2E)-3-{2-[(2S)-4-{[(2S,3S,4S)-4-(dimethylamino )-2,3-dihydroxy-5-methoxypentanoyl]amino}-2-butanyl]-1,3-oxazol-4-yl}-2-propen-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-3-yldihydrogenphosphat [German] [ACD/IUPAC Name]
Dihydrogénophosphate de (2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13E)-15-amino-3,5-dihydroxy-1-méthoxy-4,6,8,9,13-pentaméthyl-15-oxo-7,9,11,13-pentadécatétraén-1-yl]-7-[(2E)-3-{2-[(2S)-4-{[(2S ,3S,4S)-4-(diméthylamino)-2,3-dihydroxy-5-méthoxypentanoyl]amino}-2-butanyl]-1,3-oxazol-4-yl}-2-propén-1-yl]-9-hydroxy-4,4,8-triméthyl-1,6-dioxaspiro[4.5]déc-3-yle [French] [ACD/IUPAC Name]
calyculinamide B

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: 1.575
Molar Refractivity: 266.7±0.4 cm3
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: 2.09
ACD/LogD (pH 5.5): -1.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 316 Å2
Polarizability: 105.7±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 807.5±5.0 cm3

Click to predict properties on the Chemicalize site






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