ChemSpider 2D Image | (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-19-methoxy-15,17,21,23,29,35-hexamethyl-30-(5-methyl-2-thie nyl)-11,36-dioxa-4-azatricyclo[30.3.1.0~4,9~]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone | C55H81NO12S

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-19-methoxy-15,17,21,23,29,35-hexamethyl-30-(5-methyl-2-thie nyl)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

  • Molecular FormulaC55H81NO12S
  • Average mass980.296 Da
  • Monoisotopic mass979.547974 Da
  • ChemSpider ID16744173

  • 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,30R,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-19-methoxy-15,17,21,23,29,35-hexamethyl-30-(5-methyl-2-thie ;nyl)-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,30R,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-19-methoxy-15,17,21,23,29,35-hexamethyl-30-(5-methyl-2-thie ;nyl)-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,30R,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-méthoxycyclohexyl]-2-propanyl}-19-méthoxy-15,17,21,23,29,35-hexaméthyl-30-(5-méthyl-2-thié ;nyl)-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]
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-3-[(1R)-2-[(1S,3R,4R)-4-hydroxy -3-methoxycyclohexyl]-1-methylethyl]-10-methoxy-6,8,12,14,20,26-hexamethyl-21-(5-methyl-2-thienyl)-, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21R,23S,26R,27R,34aS)- [ACD/Index Name]

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

PH7 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1017.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.7±3.0 kJ/mol
Flash Point: 569.2±37.1 °C
Index of Refraction: 1.571
Molar Refractivity: 267.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 6.68
ACD/BCF (pH 5.5): 70378.15
ACD/KOC (pH 5.5): 102653.78
ACD/LogD (pH 7.4): 6.68
ACD/BCF (pH 7.4): 70312.42
ACD/KOC (pH 7.4): 102557.91
Polar Surface Area: 214 Å2
Polarizability: 106.2±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 815.2±5.0 cm3

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