ChemSpider 2D Image | 4-[(7S,9Z,11S,12S,13S,14S,15S,16R,17S,18S,19Z,21Z,24E)-13-Acetoxy-2,15,17,32-tetrahydroxy-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),2,4,9,19,21,24,26(35),28,30,32-undecaen-30-yl]-1-isobutylpiperazin-1-ium | C51H65N4O13

4-[(7S,9Z,11S,12S,13S,14S,15S,16R,17S,18S,19Z,21Z,24E)-13-Acetoxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.0 5,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,24,26(35),28,30,32-undecaen-30-yl]-1-isobutylpiperazin-1-ium

  • Molecular FormulaC51H65N4O13
  • Average mass942.080 Da
  • Monoisotopic mass941.454285 Da
  • ChemSpider ID25021749

  • Charge - Charge

    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

13H-2,7-(Epoxy[1,11,13]pentadecatrienonitrilo)-6H-benzofuro[4,5-a]phenoxazine-1,6,15(2H)-trione, 25-(acetyloxy)-5,12,21,23-tetrahydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl) -1-piperazinyl]-, conjugate monoacid, (2S,7E,16Z,18Z,20S,21S,22R,23S,24S,25S,26S,27S,28Z)- [ACD/Index Name]
4-[(7S,9Z,11S,12S,13S,14S,15S,16R,17S,18S,19Z,21Z,24E)-13-Acetoxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.0 5,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,24,26(35),28,30,32-undecaen-30-yl]-1-isobutylpiperazin-1-ium [ACD/IUPAC Name]
4-[(7S,9Z,11S,12S,13S,14S,15S,16R,17S,18S,19Z,21Z,24E)-13-Acetoxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.0 5,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,24,26(35),28,30,32-undecaen-30-yl]-1-isobutylpiperazin-1-ium [German] [ACD/IUPAC Name]
4-[(7S,9Z,11S,12S,13S,14S,15S,16R,17S,18S,19Z,21Z,24E)-13-Acétoxy-2,15,17,32-tétrahydroxy-11-méthoxy-3,7,12,14,16,18,22-heptaméthyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.0 5,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,24,26(35),28,30,32-undécaén-30-yl]-1-isobutylpipérazin-1-ium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 1048.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.7±3.0 kJ/mol
Flash Point: 588.0±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 17
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 8.74
ACD/KOC (pH 5.5): 32.43
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 3.71
ACD/KOC (pH 7.4): 13.78
Polar Surface Area: 227 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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