ChemSpider 2D Image | (1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[4-(2-hydroxyethoxy)cyclohexyl]-2-propanyl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo [30.3.1.0~4,9~]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone | C52H81NO13

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[4-(2-hydroxyethoxy)cyclohexyl]-2-propanyl}-19,30-dimethoxy-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

  • Molecular FormulaC52H81NO13
  • Average mass928.198 Da
  • Monoisotopic mass927.570801 Da
  • ChemSpider ID10030863

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 14 defined stereocentres

More details:

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

(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[4-(2-hydroxyethoxy)cyclohexyl]-2-propanyl}-19,30-dimethoxy-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,24Z,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[4-(2-hydroxyethoxy)cyclohexyl]-2-propanyl}-19,30-dimethoxy-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,24Z,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[4-(2-hydroxyéthoxy)cyclohexyl]-2-propanyl}-19,30-diméthoxy-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]
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-[4-(2-hydroxyethoxy)c yclohexyl]-1-methylethyl]-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-, (3S,6R,7E,9R,10R,12R,14S,15Z,17E,19E,21S,23S,26R,27R,34aS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 987.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.1±6.0 kJ/mol
Flash Point: 550.9±37.1 °C
Index of Refraction: 1.550
Molar Refractivity: 251.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2574.98
ACD/KOC (pH 5.5): 9616.69
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2572.41
ACD/KOC (pH 7.4): 9607.11
Polar Surface Area: 195 Å2
Polarizability: 99.6±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 788.8±5.0 cm3

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