ChemSpider 2D Image | (4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-{Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'S,2R,2'S,3R,5S,6'S,8'R,10'R)-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-pentenoic acid | C47H71NO12

(4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-{Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'S,2R,2'S,3R,5S,6'S,8'R,10'R)-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',3a,4',5'',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 ID10216857

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 20 of 20 defined stereocentres

More details:

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

(4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-{(S)-Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'S,2R,2'S,3R,5S,6'S,8'R,10'R)-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-pentenoic acid [ACD/IUPAC Name]
(4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-{Hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'S,2R,2'S,3R,5S,6'S,8'R,10'R)-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',3a,4',5'',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
azaspiracid-1

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

  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Ether; Food Toxin; Marine Toxin; Metabolite; Animal Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D2672

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

Density: 1.3±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.591
Molar Refractivity: 222.7±0.0 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 9.10
ACD/LogD (pH 5.5): 6.60
ACD/BCF (pH 5.5): 15340.34
ACD/KOC (pH 5.5): 6707.91
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 14300.94
ACD/KOC (pH 7.4): 6253.40
Polar Surface Area: 164 Å2
Polarizability: 88.3±0.0 10-24cm3
Surface Tension: 56.5±0.0 dyne/cm
Molar Volume: 658.8±0.0 cm3

Click to predict properties on the Chemicalize site


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