ChemSpider 2D Image | (8S,11R,13S,14S,17R)-17-Hydroxy-13-methyl-11-(4-{[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]methyl}phenyl)-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one | C34H34N4O5

(8S,11R,13S,14S,17R)-17-Hydroxy-13-methyl-11-(4-{[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]methyl}phenyl)-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one

  • Molecular FormulaC34H34N4O5
  • Average mass578.658 Da
  • Monoisotopic mass578.252930 Da
  • ChemSpider ID170440
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(8S,11R,13S,14S,17R)-17-Hydroxy-13-methyl-11-(4-{[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]methyl}phenyl)-17-(1-propin-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-on (non-preferred name) [German] [ACD/IUPAC Name]
(8S,11R,13S,14S,17R)-17-Hydroxy-13-methyl-11-(4-{[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]methyl}phenyl)-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one [ACD/IUPAC Name]
(8S,11R,13S,14S,17R)-17-Hydroxy-13-méthyl-11-(4-{[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]méthyl}phényl)-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrén-3-one [French] [ACD/IUPAC Name]
Estra-4,9-dien-3-one, 17-hydroxy-11-[4-[[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]methyl]phenyl]-17-(1-propyn-1-yl)-, (11β,17α)- [ACD/Index Name]
121548-81-0 [RN]

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

RU 45196 [DBID]
RU-45196 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 804.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.6±3.0 kJ/mol
Flash Point: 440.2±37.1 °C
Index of Refraction: 1.689
Molar Refractivity: 159.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11583.66
ACD/KOC (pH 5.5): 28215.62
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11583.62
ACD/KOC (pH 7.4): 28215.52
Polar Surface Area: 134 Å2
Polarizability: 63.1±0.5 10-24cm3
Surface Tension: 74.6±5.0 dyne/cm
Molar Volume: 417.1±5.0 cm3

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