ChemSpider 2D Image | taxine A | C35H47NO10

taxine A

  • Molecular FormulaC35H47NO10
  • Average mass641.748 Da
  • Monoisotopic mass641.320007 Da
  • ChemSpider ID4445136
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1R,2S,3E,5S,7S,8S,10R,13S)-2,13-Diacetoxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.14,8]hexadeca-3,11-dien-5-yl (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate [ACD/IUPAC Name]
(1R,2S,3E,5S,7S,8S,10R,13S)-2,13-Diacetoxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.14,8]hexadeca-3,11-dien-5-yl-(2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoat [German] [ACD/IUPAC Name]
(2R,3S)-3-(Diméthylamino)-2-hydroxy-3-phénylpropanoate de (1R,2S,3E,5S,7S,8S,10R,13S)-2,13-diacétoxy-7,10-dihydroxy-8,12,15,15-tétraméthyl-9-oxotricyclo[9.3.1.14,8]hexadéca-3,11-dién-5-yle [French] [ACD/IUPAC Name]
1361-49-5 [RN]
Benzenepropanoic acid, β-(dimethylamino)-α-hydroxy-, (1R,2S,3E,5S,7S,8S,10R,13S)-2,13-bis(acetyloxy)-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.14,8]hexadeca-3,11-dien-5-yl est 
er, (αR,βS)- [ACD/Index Name]
ORV5NB1NST
taxine A
2,13-BIS(ACETYLOXY)-7,10-DIHYDROXY-8,12,15,15-TETRAMETHYL-9-OXOTRICYCLO[9.3.1.14,8]HEXADECA-3,11-DIEN-5-YL3-(DIMETHYLAMINO)-2-HYDROXY-3-PHENYLPROPANOATE
Taxine AII
UNII:ORV5NB1NST
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10619 [DBID]
NCI60_026348 [DBID]
NSC674284 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 747.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 405.6±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 168.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 7.02
ACD/KOC (pH 5.5): 45.53
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 220.26
ACD/KOC (pH 7.4): 1428.30
Polar Surface Area: 160 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 499.9±5.0 cm3

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