ChemSpider 2D Image | marthiapeptide A | C30H31N7O3S4

marthiapeptide A

  • Molecular FormulaC30H31N7O3S4
  • Average mass665.872 Da
  • Monoisotopic mass665.137146 Da
  • ChemSpider ID28536074

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(13R,16R,19S,22R)-16-Benzyl-19-[(2S)-2-butanyl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptaazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaen ; -14,17,20-trion [German] [ACD/IUPAC Name]
(13R,16R,19S,22R)-16-Benzyl-19-[(2S)-2-butanyl]-22-methyl-3,7,11,24-tetrathia-15,18,21,26,27,28,29-heptaazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaen ; e-14,17,20-trione [ACD/IUPAC Name]
(13R,16R,19S,22R)-16-Benzyl-19-[(2S)-2-butanyl]-22-méthyl-3,7,11,24-tétrathia-15,18,21,26,27,28,29-heptaazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-1(25),2(29),4,6(28),8,10(27),23(26)-heptaèn ; e-14,17,20-trione [French] [ACD/IUPAC Name]
3,7,11,24-Tetrathia-15,18,21,26,27,28,29-heptaazapentacyclo[21.2.1.12,5.16,9.110,13]nonacosa-2(29),4,6(28),8,10(27),23(26),25-heptaene-14,17,20-trione, 22-methyl-19-[(1S)-1-methylpropyl]-16-(phe
 nylmethyl)-, (13R,16R,19S,22R)- [ACD/Index Name]
marthiapeptide A

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.794
Molar Refractivity: 180.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 383.69
ACD/KOC (pH 5.5): 2459.98
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 383.69
ACD/KOC (pH 7.4): 2460.04
Polar Surface Area: 248 Å2
Polarizability: 71.4±0.5 10-24cm3
Surface Tension: 67.6±7.0 dyne/cm
Molar Volume: 423.6±7.0 cm3

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