Found 2 results

Search term: MF = 'C_{51}H_{84}N_{4}O_{18}P_{2}'
ChemSpider 2D Image | (2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-Cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-7,9,11,13-tetradecatetraen-1-yl]-7-[(2E)-3-{2-[(2S,4R)-4-{[(2S,3S,4S)-4-(dimethylamino)-2, 3-dihydroxy-5-methoxypentanoyl]amino}-2-pentanyl]-1,3-oxazol-4-yl}-2-propen-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-3-yl trihydrogen diphosphate (non-preferred name) | C51H84N4O18P2

(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-Cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-7,9,11,13-tetradecatetraen-1-yl]-7-[(2E)-3-{2-[(2S,4R)-4-{[(2S,3S,4S)-4-(dimethylamino)-2, 3-dihydroxy-5-methoxypentanoyl]amino}-2-pentanyl]-1,3-oxazol-4-yl}-2-propen-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-3-yl trihydrogen diphosphate (non-preferred name)

  • Molecular FormulaC51H84N4O18P2
  • Average mass1103.176 Da
  • Monoisotopic mass1102.525635 Da
  • ChemSpider ID58116413

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 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,13Z)-14-Cyan-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-7,9,11,13-tetradecatetraen-1-yl]-7-[(2E)-3-{2-[(2S,4R)-4-{[(2S,3S,4S)-4-(dimethylamino)-2,3 -dihydroxy-5-methoxypentanoyl]amino}-2-pentanyl]-1,3-oxazol-4-yl}-2-propen-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-3-yltrihydrogendiphosphat (non-preferred name) [German] [ACD/IUPAC Name]
(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-Cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-7,9,11,13-tetradecatetraen-1-yl]-7-[(2E)-3-{2-[(2S,4R)-4-{[(2S,3S,4S)-4-(dimethylamino)-2, 3-dihydroxy-5-methoxypentanoyl]amino}-2-pentanyl]-1,3-oxazol-4-yl}-2-propen-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-3-yl trihydrogen diphosphate (non-preferred name) [ACD/IUPAC Name]
Trihydrogénodiphosphate de (2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-méthoxy-4,6,8,9,13-pentaméthyl-7,9,11,13-tétradécatétraén-1-yl]-7-[(2E)-3-{2-[(2S,4R)-4-{[(2S, 3S,4S)-4-(diméthylamino)-2,3-dihydroxy-5-méthoxypentanoyl]amino}-2-pentanyl]-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]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.571
Molar Refractivity: 277.6±0.4 cm3
#H bond acceptors: 22
#H bond donors: 9
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 3
ACD/LogP: 2.16
ACD/LogD (pH 5.5): -2.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 353 Å2
Polarizability: 110.0±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 845.4±5.0 cm3

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