ChemSpider 2D Image | (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-Trihydroxy-32-(4-{4-[2-(1H-imidazol-1-yl)ethyl]-1-piperazinyl}butoxy)-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 | C56H70N6O13

(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-Trihydroxy-32-(4-{4-[2-(1H-imidazol-1-yl)ethyl]-1-piperazinyl}butoxy)-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 FormulaC56H70N6O13
  • Average mass1035.187 Da
  • Monoisotopic mass1034.500122 Da
  • ChemSpider ID28509943

  • 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)-2,15,17-Trihydroxy-32-(4-{4-[2-(1H-imidazol-1-yl)ethyl]-1-piperazinyl}butoxy)-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)-2,15,17-Trihydroxy-32-(4-{4-[2-(1H-imidazol-1-yl)ethyl]-1-piperazinyl}butoxy)-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)-5,21,23-trihydroxy-12-[4-[4-[2-(1H-imidazol-1-yl)ethyl]-1-piperazinyl]butoxy]-27-methoxy-2,4,1 6,20,22,24,26-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)-2,15,17-trihydroxy-32-(4-{4-[2-(1H-imidazol-1-yl)éthyl]-1-pipérazinyl}butoxy)-11-méthoxy-3,7,12,14,16,18,22-heptaméthyl-6,23,37-trioxo-8,27,3 ;8-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-undécaén-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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 274.4±0.5 cm3
#H bond acceptors: 19
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.75
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 3.20
ACD/KOC (pH 7.4): 12.96
Polar Surface Area: 233 Å2
Polarizability: 108.8±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 765.9±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement