ChemSpider 2D Image | (2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13E)-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)-4-{[(2S,3S,4S)-4-(dimethylamino)-2,3-d ihydroxy-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 | C50H81N4O15P

(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13E)-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)-4-{[(2S,3S,4S)-4-(dimethylamino)-2,3-d ihydroxy-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 FormulaC50H81N4O15P
  • Average mass1009.170 Da
  • Monoisotopic mass1008.543579 Da
  • ChemSpider ID4947245

  • 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)-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)-4-{[(2S,3S,4S)-4-(dimethylamino)-2,3-di hydroxy-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]
(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13E)-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)-4-{[(2S,3S,4S)-4-(dimethylamino)-2,3-d ihydroxy-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]
Dihydrogénophosphate de (2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13E)-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)-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]
[(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13E)-14-CYANO-3,5-DIHYDROXY-1-METHOXY-4,6,8,9,13-PENTAMETHYLTETRADECA-7,9,11,13-TETRAEN-1-YL]-7-[(2E)-3-{2-[(2S)-4-[(2S,3S,4S)-4-(DIMETHYLAMINO)-2,3-DIHYDROXY-5-METHOXYPENTANAMIDO]BUTAN-2-YL]-1,3-OXAZOL-4-YL}PROP-2-EN-1-YL]-9-HYDROXY-4,4,8-TRIMETHYL-1,6-DIOXASPIRO[4.5]DECAN-3-YL]OXYPHOSPHONIC ACID
107537-44-0 [RN]
calyculin B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL487898/

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: 1.570
Molar Refractivity: 262.9±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 3
ACD/LogP: 3.06
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 297 Å2
Polarizability: 104.2±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 801.0±5.0 cm3

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