ChemSpider 2D Image | Methyl (4E)-5-[(2S,3aR,5R,5'R,6R,6''S,7aR)-2-{(R)-hydroxy[(2R,5S,6S)-2-hydroxy-5-methyl-6-{3-[(1'R,2S,2'R,3S,5R,6'R,8'S,10'S)-3,5,10'-trimethyl-8'H-spiro[piperidine-2,4'-[3,7,12]trioxatricyclo[6.3.1.0
~2,6~]dodecan]-8'-yl]-1-propen-2-yl}tetrahydro-2H-pyran-2-yl]methyl}-6-methyl-2,3,3',3a,4',5'',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl]-4-pentenoate | C47H71NO12

Methyl (4E)-5-[(2S,3aR,5R,5'R,6R,6''S,7aR)-2-{(R)-hydroxy[(2R,5S,6S)-2-hydroxy-5-methyl-6-{3-[(1'R,2S,2'R,3S,5R,6'R,8'S,10'S)-3,5,10'-trimethyl-8'H-spiro[piperidine-2,4'-[3,7,12]trioxatricyclo[6.3.1.0 2,6]dodecan]-8'-yl]-1-propen-2-yl}tetrahydro-2H-pyran-2-yl]methyl}-6-methyl-2,3,3',3a,4',5'',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl]-4-pentenoate

  • Molecular FormulaC47H71NO12
  • Average mass842.066 Da
  • Monoisotopic mass841.497620 Da
  • ChemSpider ID95602053
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 19 of 19 defined stereocentres


More details:






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

Methyl (4E)-5-[(2S,3aR,5R,5'R,6R,6''S,7aR)-2-{(R)-hydroxy[(2R,5S,6S)-2-hydroxy-5-methyl-6-{3-[(1'R,2S,2'R,3S,5R,6'R,8'S,10'S)-3,5,10'-trimethyl-8'H-spiro[piperidine-2,4'-[3,7,12]trioxatricyclo[6.3.1.0 ;2,6]dodecan]-8'-yl]-1-propen-2-yl}tetrahydro-2H-pyran-2-yl]methyl}-6-methyl-2,3,3',3a,4',5'',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl]-4-pentenoate [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: 1.583
Molar Refractivity: 222.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 6.80
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 51.53
ACD/KOC (pH 5.5): 112.76
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 2585.27
ACD/KOC (pH 7.4): 5657.64
Polar Surface Area: 153 Å2
Polarizability: 88.4±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 666.9±5.0 cm3

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