ChemSpider 2D Image | (1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenyl 3-hydroxypentanoate | C34H54O7

(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenyl 3-hydroxypentanoate

  • Molecular FormulaC34H54O7
  • Average mass574.788 Da
  • Monoisotopic mass574.386963 Da
  • ChemSpider ID8206590

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenyl 3-hydroxypentanoate [ACD/IUPAC Name]
(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenyl-3-hydroxypentanoat [German] [ACD/IUPAC Name]
3-Hydroxypentanoate de (1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-acétoxy-2-acétyl-7-éthyl-1-formyl-4b,7,10a,12a-tétraméthyloctadécahydro-3-chrysényle [French] [ACD/IUPAC Name]
Pentanoic acid, 3-hydroxy-, (1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyloctadecahydro-4b,7,10a,12a-tetramethyl-3-chrysenyl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL501098/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 638.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.1±6.0 kJ/mol
Flash Point: 190.6±25.0 °C
Index of Refraction: 1.525
Molar Refractivity: 156.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.28
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 94838.98
ACD/KOC (pH 5.5): 127088.55
ACD/LogD (pH 7.4): 6.85
ACD/BCF (pH 7.4): 94838.98
ACD/KOC (pH 7.4): 127088.55
Polar Surface Area: 107 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 511.6±5.0 cm3

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