ChemSpider 2D Image | 5-[(2S,3aR,5R,5'R,6R,6''R)-2-{(R)-Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'R,2S,2'R,3S,5R,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

5-[(2S,3aR,5R,5'R,6R,6''R)-2-{(R)-Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'R,2S,2'R,3S,5R,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 ID57580193
  • defined stereocentres - 18 of 20 defined stereocentres


More details:






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

5-[(2S,3aR,5R,5'R,6R,6''R)-2-{(R)-Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'R,2S,2'R,3S,5R,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]
214899-21-5 [RN]
azaspiracid-1

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):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
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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