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

(3R,11R,14S,23R,24S,31S,32S,33S,34R,35R)-11,34-Dihydroxy-11,23,24,35-tetramethyl-16-methylene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetrac onta-20,29-diene-29-carboxylic acid

  • Molecular FormulaC41H61NO9
  • Average mass711.924 Da
  • Monoisotopic mass711.434631 Da
  • ChemSpider ID154991

  • defined stereocentres - 10 of 14 defined stereocentres

More details:

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

(3R,11R,14S,23R,24S,31S,32S,33S,34R,35R)-11,34-Dihydroxy-11,23,24,35-tetramethyl-16-methylen-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraco 
nta-20,29-dien-29-carbonsäure [German] [ACD/IUPAC Name]
(3R,11R,14S,23R,24S,31S,32S,33S,34R,35R)-11,34-Dihydroxy-11,23,24,35-tetramethyl-16-methylene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetrac ;onta-20,29-diene-29-carboxylic acid [ACD/IUPAC Name]
Acide (3R,11R,14S,23R,24S,31S,32S,33S,34R,35R)-11,34-dihydroxy-11,23,24,35-tétraméthyl-16-méthylène-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hén tétraconta-20,29-diène-29-carboxylique [French] [ACD/IUPAC Name]
19H-11,15:15,18:18,22:24,28:24,29-Pentaepoxy-1H-benzo(2,3)cycloheptacos(1,2-b)azepine-31-carboxylic acid, 2,3,4,6,7,8,9,10,11,12,13,14,16,17,20,21,22,23,25,26,27,28,29,29a,32,33-hexacosahydro-14,27-dihydroxy-2,3,14,26-tetramethyl-9-methylene-, (2S,3R,11S,14R,15R,18R,22R,24R,26R,27R,28R,29S,29aS,33aR)-
19H-11,15:15,18:18,22:24,28:24,29-Pentaepoxy-1H-benzo(2,3)cycloheptacos(1,2-b)azepine-31-carboxylic acid, 2,3,4,6,7,8,9,10,11,12,13,14,16,17,20,21,22,23,25,26,27,28,29,29a,32,33-hexacosahydro-14,27-dihydroxy-2,3,14,26-tetramethyl-9-methylene-, (2R*,3R*,11S*,14S*,15R*,18R*,22S*,24R*,26S*,27R*,28S*,29R*,29aR*,33aS*)-

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 186.3±0.5 cm3
#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: 136 Å2
Polarizability: 73.8±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 511.6±7.0 cm3

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