ChemSpider 2D Image | (1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyc lo[30.3.1.0~4,9~]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone | C49H75NO13

(1R,9S,12S,15R,16E,18R,19R,21R,24Z,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyc lo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

  • Molecular FormulaC49H75NO13
  • Average mass886.119 Da
  • Monoisotopic mass885.523865 Da
  • ChemSpider ID8116584

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 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,24Z,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyc ;lo[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,24Z,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-19,30-dimethoxy-15,17,21,35-tetramethyl-11,36-dioxa-4-azatricyc ;lo[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,24Z,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2R)-1-[(1R,3R,4R)-4-hydroxy-3-méthoxycyclohexyl]-2-propanyl}-19,30-diméthoxy-15,17,21,35-tétraméthyl-11,36-dioxa-4-azatricyc ;lo[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-[(1R,3R,4R)-4-hydroxy -3-methoxycyclohexyl]-1-methylethyl]-10,21-dimethoxy-6,8,12,26-tetramethyl-, (3S,6R,7E,9R,10R,12R,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: 966.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 159.6±6.0 kJ/mol
Flash Point: 538.2±37.1 °C
Index of Refraction: 1.554
Molar Refractivity: 237.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.03
ACD/KOC (pH 5.5): 1333.95
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.86
ACD/KOC (pH 7.4): 1332.62
Polar Surface Area: 195 Å2
Polarizability: 94.2±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 741.1±5.0 cm3

Click to predict properties on the Chemicalize site


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