ChemSpider 2D Image | Methyl (2S)-2-[(1R,5R,15S,16S,17R)-15,17-dihydroxy-5,17-dimethyl-3,14-dioxo-7,20-dithia-4,21-diazatricyclo[14.3.1.1~6,9~]henicosa-6(21),8,10,12-tetraen-1-yl]-2-hydroxypropanoate | C23H30N2O7S2

Methyl (2S)-2-[(1R,5R,15S,16S,17R)-15,17-dihydroxy-5,17-dimethyl-3,14-dioxo-7,20-dithia-4,21-diazatricyclo[14.3.1.16,9]henicosa-6(21),8,10,12-tetraen-1-yl]-2-hydroxypropanoate

  • Molecular FormulaC23H30N2O7S2
  • Average mass510.624 Da
  • Monoisotopic mass510.149445 Da
  • ChemSpider ID4944612

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-2-[(1R,5R,15S,16S,17R)-15,17-Dihydroxy-5,17-diméthyl-3,14-dioxo-7,20-dithia-4,21-diazatricyclo[14.3.1.16,9]hénicosa-6(21),8,10,12-tétraén-1-yl]-2-hydroxypropanoate de méthyle [French] [ACD/IUPAC Name]
7,20-Dithia-4,21-diazatricyclo[14.3.1.16,9]heneicosa-6(21),8,10,12-tetraene-1-acetic acid, α,15,17-trihydroxy-α,5,17-trimethyl-3,14-dioxo-, methyl ester, (αS,1R,5R,15S,16S,17R)- [ACD/Index Name]
Methyl (2S)-2-[(1R,5R,15S,16S,17R)-15,17-dihydroxy-5,17-dimethyl-3,14-dioxo-7,20-dithia-4,21-diazatricyclo[14.3.1.16,9]henicosa-6(21),8,10,12-tetraen-1-yl]-2-hydroxypropanoate [ACD/IUPAC Name]
Methyl-(2S)-2-[(1R,5R,15S,16S,17R)-15,17-dihydroxy-5,17-dimethyl-3,14-dioxo-7,20-dithia-4,21-diazatricyclo[14.3.1.16,9]henicosa-6(21),8,10,12-tetraen-1-yl]-2-hydroxypropanoat [German] [ACD/IUPAC Name]
190774-62-0 [RN]
7,20-Dithia-4,21-diazatricyclo(14.3.1.16,9)heneicosa-6(21),8,10,12-tetraene-1-acetic acid, α,15,17-trihydroxy-α,5,17-trimethyl-3,14-dioxo-, methyl ester, (1R-(1R*(S*),5R*,10Z,12E,15S*,16S*,17R*))-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 778.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.8±3.0 kJ/mol
Flash Point: 424.4±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 128.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.53
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 60.37
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.16
ACD/KOC (pH 7.4): 60.37
Polar Surface Area: 200 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 382.3±3.0 cm3

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