ChemSpider 2D Image | Deoxy-bigchap | C42H75N3O15

Deoxy-bigchap

  • Molecular FormulaC42H75N3O15
  • Average mass862.056 Da
  • Monoisotopic mass861.519836 Da
  • ChemSpider ID393709
  • defined stereocentres - 18 of 18 defined stereocentres


More details:






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

(2R,3S,4R,5R,2'R,3'S,4'R,5'R)-N,N'-[({(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl}imino)di-3,1-propandiyl]bis(2,3,4 ,5,6-pentahydroxyhexanamid) [German] [ACD/IUPAC Name]
(2R,3S,4R,5R,2'R,3'S,4'R,5'R)-N,N'-[({(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl}imino)di-3,1-propandiyl]bis(2,3,4 ,5,6-pentahydroxyhexanamid) (non-preferred name) [German] [ACD/IUPAC Name]
(2R,3S,4R,5R,2'R,3'S,4'R,5'R)-N,N'-[({(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl}imino)di-3,1-propanediyl]bis(2,3, 4,5,6-pentahydroxyhexanamide) [ACD/IUPAC Name]
(2R,3S,4R,5R,2'R,3'S,4'R,5'R)-N,N'-[({(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]pentanoyl}imino)di-3,1-propanediyl]bis(2,3, 4,5,6-pentahydroxyhexanamide) [French] [ACD/IUPAC Name]
(2R,3S,4R,5R,2'R,3'S,4'R,5'R)-N,N'-[({(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl}imino)di-3,1-propanediyl]bis(2,3, 4,5,6-pentahydroxyhexanamide) (non-preferred name) [ACD/IUPAC Name]
(2R,3S,4R,5R,2'R,3'S,4'R,5'R)-N,N'-[({(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]pentanoyl}imino)di-3,1-propanediyl]bis(2,3, 4,5,6-pentahydroxyhexanamide) (non-preferred name) [French] [ACD/IUPAC Name]
86303-23-3 [RN]
Deoxy-bigchap
N,N-BIS(3-(D-GLUCONAMIDO)PROPYL)DEOXYCHOLAMIDE
(2R,3S,4R,5R)-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8A64ND3B39 [DBID]
14840_FLUKA [DBID]
UNII:8A64ND3B39 [DBID]
UNII-8A64ND3B39 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 1161.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 193.8±6.0 kJ/mol
Flash Point: 656.2±34.3 °C
Index of Refraction: 1.590
Molar Refractivity: 217.5±0.3 cm3
#H bond acceptors: 18
#H bond donors: 14
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: -3.11
ACD/LogD (pH 5.5): -2.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 321 Å2
Polarizability: 86.2±0.5 10-24cm3
Surface Tension: 68.9±3.0 dyne/cm
Molar Volume: 644.7±3.0 cm3

Click to predict properties on the Chemicalize site






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