ChemSpider 2D Image | (2R,3R,8S,9R)-2-[(1S,3S,5R,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-(4-{[(2S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-me
thoxypentanoyl]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 (non-preferred name) | C50H83N4O16P

(2R,3R,8S,9R)-2-[(1S,3S,5R,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-(4-{[(2S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-me thoxypentanoyl]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 (non-preferred name)

  • Molecular FormulaC50H83N4O16P
  • Average mass1027.185 Da
  • Monoisotopic mass1026.554199 Da
  • ChemSpider ID34957361
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 15 defined stereocentres


More details:






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

(2R,3R,8S,9R)-2-[(1S,3S,5R,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-(4-{[(2S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-me thoxypentanoyl]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 (non-preferred name) [ACD/IUPAC Name]
(2R,3R,8S,9R)-2-[(1S,3S,5R,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-(4-{[(2S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-me thoxypentanoyl]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 (non-preferred name) [German] [ACD/IUPAC Name]
Dihydrogénophosphate de (2R,3R,8S,9R)-2-[(1S,3S,5R,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-(4-{[(2S,4S)-4-(diméthyla mino)-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 (non-preferred name) [French] [ACD/IUPAC Name]
Calyculinamide A (18)

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

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