Found 1 result

Search term: VMTDLKOWOZYTPX-RZKNNNBGSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (10S,11R,14S,16S,20S,21R,24E)-14,16-Dihydroxy-20-{(2S,3S,7R,8R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxo-10-undecen-1-yl}-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29, 30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione | C44H64N4O13

(10S,11R,14S,16S,20S,21R,24E)-14,16-Dihydroxy-20-{(2S,3S,7R,8R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxo-10-undecen-1-yl}-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29, 30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione

  • Molecular FormulaC44H64N4O13
  • Average mass856.998 Da
  • Monoisotopic mass856.446960 Da
  • ChemSpider ID4450772

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(10S,11R,14S,16S,20S,21R,24E)-14,16-Dihydroxy-20-{(2S,3S,7R,8R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxo-10-undecen-1-yl}-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29, ;30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-12,18-dion [German] [ACD/IUPAC Name]
(10S,11R,14S,16S,20S,21R,24E)-14,16-Dihydroxy-20-{(2S,3S,7R,8R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7-dimethyl-6-oxo-10-undecen-1-yl}-10-methoxy-11,21-dimethyl-3,7,19,27-tetraoxa-29, ;30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaene-12,18-dione [ACD/IUPAC Name]
(10S,11R,14S,16S,20S,21R,24E)-14,16-Dihydroxy-20-{(2S,3S,7R,8R,10E)-11-[(hydroxyméthyl)(méthyl)amino]-2,8-diméthoxy-3,7-diméthyl-6-oxo-10-undécén-1-yl}-10-méthoxy-11,21-diméthyl-3,7,19,27-tétraoxa-29, ;30,31-triazatétracyclo[24.2.1.12,5.16,9]héntriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaène-12,18-dione [French] [ACD/IUPAC Name]
3,7,19,27-Tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-2(31),4,6(30),8,24,26(29),28-heptaene-12,18-dione, 14,16-dihydroxy-20-[(2S,3S,7R,8R,10E)-11-[(hydroxymethyl)methylamino]- 2,8-dimethoxy-3,7-dimethyl-6-oxo-10-undecen-1-yl]-10-methoxy-11,21-dimethyl-, (10S,11R,14S,16S,20S,21R,24E)- [ACD/Index Name]
JAS
jaspisamide A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1000.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.8±3.0 kJ/mol
Flash Point: 558.6±37.1 °C
Index of Refraction: 1.564
Molar Refractivity: 222.4±0.4 cm3
#H bond acceptors: 17
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 31.83
ACD/KOC (pH 5.5): 311.23
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.25
ACD/KOC (pH 7.4): 833.43
Polar Surface Area: 230 Å2
Polarizability: 88.2±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 684.2±5.0 cm3

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