ChemSpider 2D Image | (2S)-(4-Methoxyphenyl){[(3beta,4alpha,5alpha,24xi)-4-methyl-26-oxo-3-(sulfooxy)ergosta-8(14),25(27)-dien-26-yl]amino}acetic acid | C38H55NO8S

(2S)-(4-Methoxyphenyl){[(3β,4α,5α,24ξ)-4-methyl-26-oxo-3-(sulfooxy)ergosta-8(14),25(27)-dien-26-yl]amino}acetic acid

  • Molecular FormulaC38H55NO8S
  • Average mass685.910 Da
  • Monoisotopic mass685.364868 Da
  • ChemSpider ID35516936

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2S)-(4-Methoxyphenyl){[(3β,4α,5α,24ξ)-4-methyl-26-oxo-3-(sulfooxy)ergosta-8(14),25(27)-dien-26-yl]amino}acetic acid [ACD/IUPAC Name]
(2S)-(4-Methoxyphenyl){[(3β,4α,5α,24ξ)-4-methyl-26-oxo-3-(sulfooxy)ergosta-8(14),25(27)-dien-26-yl]amino}essigsäure [German] [ACD/IUPAC Name]
Acide (2S)-(4-méthoxyphényl){[(3β,4α,5α,24ξ)-4-méthyl-26-oxo-3-(sulfooxy)ergosta-8(14),25(27)-dién-26-yl]amino}acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-methoxy-α-[[(3β,4α,5α,24ξ)-4-methyl-26-oxo-3-(sulfooxy)ergosta-8(14),25(27)-dien-26-yl]amino]-, (αS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 184.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 9.75
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 8.62
ACD/KOC (pH 5.5): 7.39
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 8.14
ACD/KOC (pH 7.4): 6.97
Polar Surface Area: 148 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 554.0±5.0 cm3

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