ChemSpider 2D Image | (2alpha,5alpha,10beta,14beta)-2,5-Diacetoxy-10-hydroxytaxa-4(20),11-dien-14-yl (2S)-2-methylbutanoate | C29H44O7

(2α,5α,10β,14β)-2,5-Diacetoxy-10-hydroxytaxa-4(20),11-dien-14-yl (2S)-2-methylbutanoate

  • Molecular FormulaC29H44O7
  • Average mass504.655 Da
  • Monoisotopic mass504.308716 Da
  • ChemSpider ID553065

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S)-2-Méthylbutanoate de (2α,5α,10β,14β)-2,5-diacétoxy-10-hydroxytaxa-4(20),11-dién-14-yle [French] [ACD/IUPAC Name]
(2α,5α,10β,14β)-2,5-Diacetoxy-10-hydroxytaxa-4(20),11-dien-14-yl (2S)-2-methylbutanoate [ACD/IUPAC Name]
(2α,5α,10β,14β)-2,5-Diacetoxy-10-hydroxytaxa-4(20),11-dien-14-yl-(2S)-2-methylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (3S,4aS,5S,6S,7S,11S,12aS)-3,5-bis(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-11-hydroxy-9,12a,13,13-tetramethyl-4-methylene-6,10-methanobenzocyclodecen-7-yl ester, (2S)- [ACD/Index Name]
butanoic acid, 2-methyl-, (3S,4aS,5S,6S,7S,11S,12aS)-3,5-bis(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-11-hydroxy-9,12a,13,13-tetramethyl-4-methylene-6,10-methanobenzocyclodecen-7-yl ester, (2S)-
(2α,5α,10β,14β)-2,5-bis(acetyloxy)-10-hydroxytaxa-4(20),11-dien-14-yl (2S)-2-methylbutanoate
2-Methyl-butyric acid 2,5-diacetoxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylene-tricyclo[9.3.1.0^(3,8)]pentadec-11-en-14-yl ester
butanoic acid, 2-methyl-, (3S,4aS,5S,6S,7S,11S,12aS)-3,5-bis(acetyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-11-hydroxy-9,12a,13,13-tetramethyl-4-methylene-6,10-methanobenzocyclodecen-7-yl ester,
Hongdoushan A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465484/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 558.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.6±6.0 kJ/mol
Flash Point: 170.3±23.6 °C
Index of Refraction: 1.523
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7446.79
ACD/KOC (pH 5.5): 20565.85
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7446.79
ACD/KOC (pH 7.4): 20565.85
Polar Surface Area: 99 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 445.8±5.0 cm3

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