ChemSpider 2D Image | (1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-12-{(2R)-1-[(1S,3R,4R)-3,4-Dihydroxycyclohexyl]-2-propanyl}-1,18,30-trihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatric yclo[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,23S,24Z,26E,28E,30S,32S,35R)-12-{(2R)-1-[(1S,3R,4R)-3,4-Dihydroxycyclohexyl]-2-propanyl}-1,18,30-trihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatric yclo[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 ID8051789

  • 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,24Z,26E,28E,30S,32S,35R)-12-{(2R)-1-[(1S,3R,4R)-3,4-Dihydroxycyclohexyl]-2-propanyl}-1,18,30-trihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatric ;yclo[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)-12-{(2R)-1-[(1S,3R,4R)-3,4-Dihydroxycyclohexyl]-2-propanyl}-1,18,30-trihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatric ;yclo[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)-12-{(2R)-1-[(1S,3R,4R)-3,4-Dihydroxycyclohexyl]-2-propanyl}-1,18,30-trihydroxy-19-méthoxy-15,17,21,23,29,35-hexaméthyl-11,36-dioxa-4-azatric ;yclo[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)-3,4-dihydroxycyclohexyl]-1-methylethyl]-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34 a-hexadecahydro-9,21,27-trihydroxy-10-methoxy-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: 989.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.6±6.0 kJ/mol
Flash Point: 552.4±37.1 °C
Index of Refraction: 1.568
Molar Refractivity: 237.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 220.87
ACD/KOC (pH 5.5): 1657.84
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 220.66
ACD/KOC (pH 7.4): 1656.24
Polar Surface Area: 217 Å2
Polarizability: 94.0±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 724.1±5.0 cm3

Click to predict properties on the Chemicalize site


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