ChemSpider 2D Image | (2S)-{[(3beta,4alpha,5alpha,7alpha,24xi)-7-Methoxy-4-methyl-26-oxo-3-(sulfooxy)ergosta-8(14),25(27)-dien-26-yl]amino}(4-methoxyphenyl)acetic acid | C39H57NO9S

(2S)-{[(3β,4α,5α,7α,24ξ)-7-Methoxy-4-methyl-26-oxo-3-(sulfooxy)ergosta-8(14),25(27)-dien-26-yl]amino}(4-methoxyphenyl)acetic acid

  • Molecular FormulaC39H57NO9S
  • Average mass715.936 Da
  • Monoisotopic mass715.375427 Da
  • ChemSpider ID35516937

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(2S)-{[(3β,4α,5α,7α,24ξ)-7-Methoxy-4-methyl-26-oxo-3-(sulfooxy)ergosta-8(14),25(27)-dien-26-yl]amino}(4-methoxyphenyl)acetic acid [ACD/IUPAC Name]
(2S)-{[(3β,4α,5α,7α,24ξ)-7-Methoxy-4-methyl-26-oxo-3-(sulfooxy)ergosta-8(14),25(27)-dien-26-yl]amino}(4-methoxyphenyl)essigsäure [German] [ACD/IUPAC Name]
Acide (2S)-{[(3β,4α,5α,7α,24ξ)-7-méthoxy-4-méthyl-26-oxo-3-(sulfooxy)ergosta-8(14),25(27)-dién-26-yl]amino}(4-méthoxyphényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-methoxy-α-[[(3β,4α,5α,7α,24ξ)-7-methoxy-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: 1.578
Molar Refractivity: 191.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 8.39
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 2.28
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 2.15
Polar Surface Area: 157 Å2
Polarizability: 75.8±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 576.5±5.0 cm3

Click to predict properties on the Chemicalize site


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