ChemSpider 2D Image | (3alpha,5beta,12alpha)-3,12-Bis(sulfooxy)cholan-24-oic acid | C24H40O10S2

(3α,5β,12α)-3,12-Bis(sulfooxy)cholan-24-oic acid

  • Molecular FormulaC24H40O10S2
  • Average mass552.698 Da
  • Monoisotopic mass552.206299 Da
  • ChemSpider ID402421

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α,5β,12α)-3,12-Bis(sulfooxy)cholan-24-oic acid [ACD/IUPAC Name]
(3α,5β,12α)-3,12-Bis(sulfooxy)cholan-24-säure [German] [ACD/IUPAC Name]
67030-51-7 [RN]
Acide (3α,5β,12α)-3,12-bis(sulfooxy)cholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,12-bis(sulfooxy)-, (3α,5β,12α)- [ACD/Index Name]
(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-2,15-dimethyl-5,16-bis(sulfooxy)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid
(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-2,15-dimethyl-5,16-bis(sulfooxy)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid
3α,12α-Dihydroxy-5β-cholan-24-oic acid 3,12-disulfate
Cholan-24-oic acid, 3,12-bis(sulfooxy)-, (3-α, 5-β,12-α)-
Deoxycholic acid disulfate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS009879 [DBID]
AIDS-009879 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 130.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.20
ACD/LogD (pH 5.5): -4.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 181 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 391.7±5.0 cm3

Click to predict properties on the Chemicalize site


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