ChemSpider 2D Image | SeHCAT | C26H45NO7SSe

SeHCAT

  • Molecular FormulaC26H45NO7SSe
  • Average mass594.663 Da
  • Monoisotopic mass595.208191 Da
  • ChemSpider ID2342733
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

2-{[({(2S)-2-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl}selanyl)acetyl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[({(2S)-2-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl}selanyl)acetyl]amino}ethanesulfonic acid (non-preferred name) [ACD/IUPAC Name]
2-{[({(2S)-2-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl}selanyl)acetyl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
2-{[({(2S)-2-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl}selanyl)acetyl]amino}ethansulfonsäure (non-preferred name) [German] [ACD/IUPAC Name]
5577
75018-71-2 [RN]
Acide 2-{[2-({(2S)-2-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-trihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]propyl}sélanyl)acétyl]amino}éthanesulfonique (non-preferred n ame) [French] [ACD/IUPAC Name]
acide taurosélcholique [French] [INN]
acidum tauroselcholicum [Latin] [INN]
H6630PU5ZJ
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.92
ACD/LogD (pH 5.5): -4.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability:
Surface Tension:
Molar Volume:

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