ChemSpider 2D Image | (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-Amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methyl-2-butanyl]-20-[5-(4-pyridinyl)-1H-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.0~1,1 4~.0~2,11~.0~5,10~]henicos-2-ene-6-carboxylic acid | C44H67N5O4

(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-Amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methyl-2-butanyl]-20-[5-(4-pyridinyl)-1H-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,1 4.02,11.05,10]henicos-2-ene-6-carboxylic acid

  • Molecular FormulaC44H67N5O4
  • Average mass730.034 Da
  • Monoisotopic mass729.519287 Da
  • ChemSpider ID32741754

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-Amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methyl-2-butanyl]-20-[5-(4-pyridinyl)-1H-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,1 4.02,11.05,10]henicos-2-en-6-carbonsäure [German] [ACD/IUPAC Name]
(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-Amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methyl-2-butanyl]-20-[5-(4-pyridinyl)-1H-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,1 4.02,11.05,10]henicos-2-ene-6-carboxylic acid [ACD/IUPAC Name]
4H-1,4a-Propano-2H-phenanthro[1,2-c]pyran-7-carboxylic acid, 15-[(2R)-2-amino-2,3,3-trimethylbutoxy]-8-[(1R)-1,2-dimethylpropyl]-1,6,6a,7,8,9,10,10a,10b,11,12,12a-dodecahydro-1,6a,8,10a-tetramethyl-14 -[5-(4-pyridinyl)-1H-1,2,4-triazol-1-yl]-, (1R,4aR,6aS,7R,8R,10aR,10bR,12aR,14R,15R)- [ACD/Index Name]
Acide (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3,3-triméthylbutoxy]-5,7,10,15-tétraméthyl-7-[(2R)-3-méthyl-2-butanyl]-20-[5-(4-pyridinyl)-1H-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3 ;.01,14.02,11.05,10]hénicos-2-ène-6-carboxylique [French] [ACD/IUPAC Name]

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

SCY-078 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 815.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.3±3.0 kJ/mol
Flash Point: 447.2±37.1 °C
Index of Refraction: 1.617
Molar Refractivity: 208.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 9.09
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 7003.29
ACD/KOC (pH 5.5): 3721.78
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 7747.64
ACD/KOC (pH 7.4): 4117.35
Polar Surface Area: 125 Å2
Polarizability: 82.7±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 596.7±7.0 cm3

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