Found 1 result

Search term: 34981746 (Found by CSID)
ChemSpider 2D Image | (1E,2S,3S,4S)-N-[(2R,4S)-4-(4-{(1E)-3-[(2R,3R,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]-9-hydroxy-3-{[hydroxy (phosphonooxy)phosphoryl]oxy}-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-1-propen-1-yl}-1,3-oxazol-2-yl)-2-pentanyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanimidic acid (non-preferred name) | C51H84N4O18P2

(1E,2S,3S,4S)-N-[(2R,4S)-4-(4-{(1E)-3-[(2R,3R,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]-9-hydroxy-3-{[hydroxy (phosphonooxy)phosphoryl]oxy}-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-1-propen-1-yl}-1,3-oxazol-2-yl)-2-pentanyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanimidic acid (non-preferred name)

  • Molecular FormulaC51H84N4O18P2
  • Average mass1103.176 Da
  • Monoisotopic mass1102.525635 Da
  • ChemSpider ID34981746

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 16 defined stereocentres

More details:

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

(1E,2S,3S,4S)-N-[(2R,4S)-4-(4-{(1E)-3-[(2R,3R,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]-9-hydroxy-3-{[hydroxy( phosphonooxy)phosphoryl]oxy}-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-1-propen-1-yl}-1,3-oxazol-2-yl)-2-pentanyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanimidsäure (non-preferred name) [German] [ACD/IUPAC Name]
(1E,2S,3S,4S)-N-[(2R,4S)-4-(4-{(1E)-3-[(2R,3R,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]-9-hydroxy-3-{[hydroxy (phosphonooxy)phosphoryl]oxy}-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-7-yl]-1-propen-1-yl}-1,3-oxazol-2-yl)-2-pentanyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanimidic acid (non-preferred name) [ACD/IUPAC Name]
Acide (1E,2S,3S,4S)-N-[(2R,4S)-4-(4-{(1E)-3-[(2R,3R,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]-9-hydroxy-3-{[h ydroxy(phosphonooxy)phosphoryl]oxy}-4,4,8-triméthyl-1,6-dioxaspiro[4.5]déc-7-yl]-1-propén-1-yl}-1,3-oxazol-2-yl)-2-pentanyl]-4-(diméthylamino)-2,3-dihydroxy-5-méthoxypentanimidique (non-preferred name ) [French] [ACD/IUPAC Name]
phosphocalyculin C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1131.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 174.7±3.0 kJ/mol
Flash Point: 638.4±37.1 °C
Index of Refraction: 1.567
Molar Refractivity: 273.2±0.5 cm3
#H bond acceptors: 22
#H bond donors: 9
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 3
ACD/LogP: 2.97
ACD/LogD (pH 5.5): -2.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 357 Å2
Polarizability: 108.3±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 836.0±7.0 cm3

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