ChemSpider 2D Image | BMS-955176 | C42H62N2O4S

BMS-955176

  • Molecular FormulaC42H62N2O4S
  • Average mass691.018 Da
  • Monoisotopic mass690.443054 Da
  • ChemSpider ID58922159
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

1392312-45-6 [RN]
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-{[2-(1,1-Dioxido-4-thiomorpholinyl)ethyl]amino}-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro- 1H-cyclopenta[a]chrysen-9-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-{[2-(1,1-Dioxido-4-thiomorpholinyl)ethyl]amino}-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro- 1H-cyclopenta[a]chrysen-9-yl]benzoic acid [ACD/IUPAC Name]
4CA9IAU7RJ
Acide 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-{[2-(1,1-dioxydo-4-thiomorpholinyl)éthyl]amino}-1-isopropényl-5a,5b,8,8,11a-pentaméthyl-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadéca hydro-1H-cyclopenta[a]chrysén-9-yl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[[2-(1,1-dioxido-4-thiomorpholinyl)ethyl]amino]-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-5a,5b,8,8,11a-pentamethyl- 1-(1-methylethenyl)-1H-cyclopenta[a]chrysen-9-yl]- [ACD/Index Name]
1392312-45-6 (free base)
2097784-79-5 [RN]
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
Benzoic acid, 4-(17-((2-(1,1-dioxido-4-thiomorpholinyl)ethyl)amino)-28-norlupa-2,20(29)-dien-3-yl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BMS-955176 [DBID] [Wiki]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 780.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.2±3.0 kJ/mol
Flash Point: 425.9±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 198.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 10.31
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 15612.17
ACD/KOC (pH 5.5): 6683.66
ACD/LogD (pH 7.4): 6.64
ACD/BCF (pH 7.4): 16470.14
ACD/KOC (pH 7.4): 7050.97
Polar Surface Area: 95 Å2
Polarizability: 78.6±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 580.6±5.0 cm3

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