ChemSpider 2D Image | (3S,8S,9S,10R,13R,14S,17S)-10,13-Dimethyl-17-{(2R)-6-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-2-heptanyl}-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (no
n-preferred name) | C33H48N4O4

(3S,8S,9S,10R,13R,14S,17S)-10,13-Dimethyl-17-{(2R)-6-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-2-heptanyl}-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (no n-preferred name)

  • Molecular FormulaC33H48N4O4
  • Average mass564.759 Da
  • Monoisotopic mass564.367554 Da
  • ChemSpider ID114337
  • defined stereocentres - 8 of 9 defined stereocentres


More details:






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

(3S,8S,9S,10R,13R,14S,17S)-10,13-Dimethyl-17-{(2R)-6-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-2-heptanyl}-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (no n-preferred name) [ACD/IUPAC Name]
(3S,8S,9S,10R,13R,14S,17S)-10,13-Dimethyl-17-{(2R)-6-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-2-heptanyl}-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (no n-preferred name) [German] [ACD/IUPAC Name]
(3S,8S,9S,10R,13R,14S,17S)-10,13-Diméthyl-17-{(2R)-6-[méthyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-2-heptanyl}-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-3-ol (no n-preferred name) [French] [ACD/IUPAC Name]
105539-27-3 [RN]
25-((7-Chloro-4-nitrobenz-2-oxa-1,3-diazole)methylamino)-27-norcholesterol
25-Nbd-methylamino-27-norcholesterol
25-Nbd-mnc
27-Norcholest-5-en-3-ol, 25-(methyl(7-nitro-4-benzofurazanyl)amino)-, (3β)-
27-Norcholest-5-en-3-ol,25-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-, (3b)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 682.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 366.6±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 160.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 10.11
ACD/LogD (pH 5.5): 8.40
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 880301.75
ACD/LogD (pH 7.4): 8.40
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 880301.75
Polar Surface Area: 108 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 467.9±5.0 cm3

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