ChemSpider 2D Image | Zotarolimus | C52H79N5O12

Zotarolimus

  • Molecular FormulaC52H79N5O12
  • Average mass966.210 Da
  • Monoisotopic mass965.572510 Da
  • ChemSpider ID21468821
  • 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,32S,35R)-1,18-Dihydroxy-19,30-dimethoxy-12-{(2R)-1-[(1S,3R,4S)-3-methoxy-4-(1H-tetrazol-1-yl)cyclohexyl]-2-propanyl}-15,17,21,23,29,35-hexamethyl-11, ;36-dioxa-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,32S,35R)-1,18-Dihydroxy-19,30-dimethoxy-12-{(2R)-1-[(1S,3R,4S)-3-methoxy-4-(1H-tetrazol-1-yl)cyclohexyl]-2-propanyl}-15,17,21,23,29,35-hexamethyl-11, ;36-dioxa-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,32S,35R)-1,18-Dihydroxy-19,30-diméthoxy-12-{(2R)-1-[(1S,3R,4S)-3-méthoxy-4-(1H-tétrazol-1-yl)cyclohexyl]-2-propanyl}-15,17,21,23,29,35-hexaméthyl-11, ;36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tétraène-2,3,10,14,20-pentone [French] [ACD/IUPAC Name]
(3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-10,21-dimethoxy-3-{(2R)-1-[(1S,3R,4S)-3-methoxy-4-(1H-tetrazol-1-yl)cyclohexyl]propan-2-yl}-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone
221877-54-9 [RN]
23,27-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone, 9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-9,27-dihydroxy-10,21-dimethoxy-3-[(1R)-2-[(1S, 3R,4S)-3-methoxy-4-(1H-tetrazol-1-yl)cyclohexyl]-1-methylethyl]-6,8,12,14,20,26-hexamethyl-, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)- [ACD/Index Name]
23,27-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone, 9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-9,27-dihydroxy-10,21-dimethoxy-3-[(1R)-2-[(1S,3R,4S)-3-methoxy-4-(1H-tetrazol-1-yl)cyclohexyl]-1-methylethyl]-6,8,12,14,20,26-hexamethyl-, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-
zotarolimus [French] [INN]
zotarólimus [Spanish] [INN]
More...

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

ABT-578 [DBID]
ABT 578 [DBID]
CHEMBL219410 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1016.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.5±3.0 kJ/mol
Flash Point: 568.4±37.1 °C
Index of Refraction: 1.586
Molar Refractivity: 258.1±0.5 cm3
#H bond acceptors: 17
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 860.33
ACD/KOC (pH 5.5): 4387.59
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 859.52
ACD/KOC (pH 7.4): 4383.45
Polar Surface Area: 219 Å2
Polarizability: 102.3±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 769.5±7.0 cm3

Click to predict properties on the Chemicalize site





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