ChemSpider 2D Image | Umirolimus | C55H87NO14

Umirolimus

  • Molecular FormulaC55H87NO14
  • Average mass986.278 Da
  • Monoisotopic mass985.612671 Da
  • ChemSpider ID24582455
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres


More details:






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

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-12-{(2R)-1-[(1S,3R,4R)-4-(2-Ethoxyethoxy)-3-methoxycyclohexyl]-2-propanyl}-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dio ;xa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-2,3,10,14,20-penton [German] [ACD/IUPAC Name]
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-12-{(2R)-1-[(1S,3R,4R)-4-(2-Ethoxyethoxy)-3-methoxycyclohexyl]-2-propanyl}-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dio ;xa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone [ACD/IUPAC Name]
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,35R)-12-{(2R)-1-[(1S,3R,4R)-4-(2-Éthoxyéthoxy)-3-méthoxycyclohexyl]-2-propanyl}-1,18-dihydroxy-19,30-diméthoxy-15,17,21,23,29,35-hexaméthyl-11,36-dio ;xa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tétraène-2,3,10,14,20-pentone [French] [ACD/IUPAC Name]
23,27-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone, 3-[(1R)-2-[(1S,3R,4R)-4-(2-ethoxyethoxy)-3-methoxycyclohexyl]-1-methylethyl]-9,10,12,13,14,21,22,23,24,25,26 ,27,32,33,34,34a-hexadecahydro-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,26R,27R,34aS)- [ACD/Index Name]
851536-75-9 [RN]
Biolimus
Biolimus A9
[851536-75-9]
MFCD22124433
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TRM-986 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 991.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.8±6.0 kJ/mol
Flash Point: 553.1±37.1 °C
Index of Refraction: 1.540
Molar Refractivity: 267.2±0.4 cm3
#H bond acceptors: 15
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3478.02
ACD/KOC (pH 5.5): 11925.54
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3474.55
ACD/KOC (pH 7.4): 11913.67
Polar Surface Area: 194 Å2
Polarizability: 105.9±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 851.8±5.0 cm3

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