ChemSpider 2D Image | (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-32-[2-(Diethylamino)ethoxy]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.1~4,
7~.0~5,36~.0~26,35~.0~28,33~]octatriaconta-1(36),2,4,9,19,21,25,28,30,32,34-undecaen-13-yl acetate | C49H61N3O13

(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-32-[2-(Diethylamino)ethoxy]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14, 7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,25,28,30,32,34-undecaen-13-yl acetate

  • Molecular FormulaC49H61N3O13
  • Average mass900.021 Da
  • Monoisotopic mass899.420410 Da
  • ChemSpider ID28528431
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-32-[2-(Diethylamino)ethoxy]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14, 7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,25,28,30,32,34-undecaen-13-yl acetate [ACD/IUPAC Name]
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-32-[2-(Diethylamino)ethoxy]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14, 7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,25,28,30,32,34-undecaen-13-yl-acetat [German] [ACD/IUPAC Name]
2,7-(Epoxy[1,11,13]pentadecatrienoimino)-6H-benzofuro[4,5-a]phenoxazine-1,6,15(2H)-trione, 25-(acetyloxy)-12-[2-(diethylamino)ethoxy]-5,21,23-trihydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-, (2S ,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)- [ACD/Index Name]
Acétate de (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-32-[2-(diéthylamino)éthoxy]-2,15,17-trihydroxy-11-méthoxy-3,7,12,14,16,18,22-heptaméthyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[2 ;3.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,25,28,30,32,34-undécaén-13-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1004.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.6±3.0 kJ/mol
Flash Point: 561.3±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 235.9±0.5 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 13.72
ACD/KOC (pH 5.5): 43.53
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 9.82
ACD/KOC (pH 7.4): 31.15
Polar Surface Area: 212 Å2
Polarizability: 93.5±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 683.2±7.0 cm3

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