ChemSpider 2D Image | (1R,2R,6S,14S,15S,16S)-16-[(2R)-2-Hydroxy-3,3-dimethyl-2-butanyl]-15-[(~2~H_3_)methyloxy]-13-oxa-5-azahexacyclo[13.2.2.1~2,8~.0~1,6~.0~2,14~.0~12,20~]icosa-8(20),9,11-trien-11-ol | C25H32D3NO4

(1R,2R,6S,14S,15S,16S)-16-[(2R)-2-Hydroxy-3,3-dimethyl-2-butanyl]-15-[(2H3)methyloxy]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

  • Molecular FormulaC25H32D3NO4
  • Average mass416.568 Da
  • Monoisotopic mass416.275452 Da
  • ChemSpider ID111312384

  • defined stereocentres - 6 of 7 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1R,2R,6S,14S,15S,16S)-16-[(2R)-2-Hydroxy-3,3-dimethyl-2-butanyl]-15-[(2H3)methyloxy]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol [German] [ACD/IUPAC Name]
(1R,2R,6S,14S,15S,16S)-16-[(2R)-2-Hydroxy-3,3-dimethyl-2-butanyl]-15-[(2H3)methyloxy]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol [ACD/IUPAC Name]
(1R,2R,6S,14S,15S,16S)-16-[(2R)-2-Hydroxy-3,3-diméthyl-2-butanyl]-15-[(2H3)méthyloxy]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trién-11-ol [French] [ACD/IUPAC Name]
4a,7-Ethano-4,12-methano-4aH-benzofuro[3,2-e]isoquinoline-6-methanol, α-(1,1-dimethylethyl)-1,2,3,4,5,6,7,7a-octahydro-9-hydroxy-α-methyl-7-(methyl-d3-oxy)-, (αR,4S,4aR,6S,7S,7aS,12bR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 562.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 294.1±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 114.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.64
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 2.06
ACD/KOC (pH 7.4): 14.81
Polar Surface Area: 71 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 323.2±5.0 cm3

Click to predict properties on the Chemicalize site


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