ChemSpider 2D Image | (3R,7S,10S,14S,23S,24S,31S,32S,33S,34S,35S)-11,34-Dihydroxy-11,23,24,35-tetramethyl-16-methylene-37,38,39,40,41-pentaoxa-21-azoniaoctacyclo[30.4.1.1~1,33~.1~3,7~.1~7,10~.1~10,14~.0~20,26~.0~26,31~]hen tetraconta-20,29-diene-29-carboxylate | C41H61NO9

(3R,7S,10S,14S,23S,24S,31S,32S,33S,34S,35S)-11,34-Dihydroxy-11,23,24,35-tetramethyl-16-methylene-37,38,39,40,41-pentaoxa-21-azoniaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hen tetraconta-20,29-diene-29-carboxylate

  • Molecular FormulaC41H61NO9
  • Average mass711.924 Da
  • Monoisotopic mass711.434631 Da
  • ChemSpider ID10476238

  • defined stereocentres - 9 of 14 defined stereocentres

More details:

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

(3R,7S,10S,14S,23S,24S,31S,32S,33S,34S,35S)-11,34-Dihydroxy-11,23,24,35-tetramethyl-16-methylen-37,38,39,40,41-pentaoxa-21-azoniaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hent etraconta-20,29-dien-29-carboxylat [German] [ACD/IUPAC Name]
(3R,7S,10S,14S,23S,24S,31S,32S,33S,34S,35S)-11,34-Dihydroxy-11,23,24,35-tetramethyl-16-methylene-37,38,39,40,41-pentaoxa-21-azoniaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hen tetraconta-20,29-diene-29-carboxylate [ACD/IUPAC Name]
(3R,7S,10S,14S,23S,24S,31S,32S,33S,34S,35S)-11,34-Dihydroxy-11,23,24,35-tétraméthyl-16-méthylène-37,38,39,40,41-pentaoxa-21-azoniaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hén tétraconta-20,29-diène-29-carboxylate [French] [ACD/IUPAC Name]
Pinnatoxin A

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 3
ACD/LogP: 9.14
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 1158.46
ACD/KOC (pH 5.5): 1132.79
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 828.63
ACD/KOC (pH 7.4): 810.27
Polar Surface Area: 141 Å2
Polarizability:
Surface Tension:
Molar Volume:

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