ChemSpider 2D Image | (9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,15,17,27,29-Hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1~4,7~.0~5,28~]triaconta-1(28),2,4,9,19,21,25(29) ,26-octaen-13-yl acetate | C36H45NO12

(9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,15,17,27,29-Hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29) ,26-octaen-13-yl acetate

  • Molecular FormulaC36H45NO12
  • Average mass683.742 Da
  • Monoisotopic mass683.294189 Da
  • ChemSpider ID30791005

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,15,17,27,29-Hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)
 ,26-octaen-13-yl acetate [ACD/IUPAC Name]
(9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,15,17,27,29-Hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)
 ,26-octaen-13-yl-acetat [German] [ACD/IUPAC Name]
2,7-(Epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-1,11(2H)-dione, 21-(acetyloxy)-5,6,9,17,19,23-hexahydroxy-2,4,12,16,18,20,22-heptamethyl-, (12Z,14E,16S,17S,18R,19R,20R,21R,22R,23S,24E)- [ACD/Index Name]
Acétate de (9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptaméthyl-6,23-dioxo-8,30-dioxa-24-azatétracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,1 9,21,25(29),26-octaén-13-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 933.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.3±3.0 kJ/mol
Flash Point: 518.6±34.3 °C
Index of Refraction: 1.649
Molar Refractivity: 178.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 10.22
ACD/KOC (pH 5.5): 129.05
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.72
Polar Surface Area: 212 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 72.1±5.0 dyne/cm
Molar Volume: 489.5±5.0 cm3

Click to predict properties on the Chemicalize site


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