ChemSpider 2D Image | (4E)-5-[(2S,3aR,5R,6R,6''R,7aR)-2-{(R)-Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'S,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',3'',3a,4',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl]-4-pentenoic acid | C47H71NO12

(4E)-5-[(2S,3aR,5R,6R,6''R,7aR)-2-{(R)-Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'S,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[6.3.1.02,6 ]dodecan]-8'-yl]-1-propen-2-yl}tetrahydro-2H-pyran-2-yl]methyl}-6-methyl-2,3,3',3'',3a,4',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl]-4-pentenoic acid

  • Molecular FormulaC47H71NO12
  • Average mass842.066 Da
  • Monoisotopic mass841.497620 Da
  • ChemSpider ID111313873
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 19 of 20 defined stereocentres


More details:






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

(4E)-5-[(2S,3aR,5R,6R,6''R,7aR)-2-{(R)-Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'S,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[6.3.1.02,6 ]dodecan]-8'-yl]-1-propen-2-yl}tetrahydro-2H-pyran-2-yl]methyl}-6-methyl-2,3,3',3'',3a,4',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl]-4-pentenoic acid [ACD/IUPAC Name]

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: 1.591
Molar Refractivity: 222.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 7.00
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 59.64
ACD/KOC (pH 5.5): 126.29
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 55.16
ACD/KOC (pH 7.4): 116.81
Polar Surface Area: 164 Å2
Polarizability: 88.3±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 658.8±5.0 cm3

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