ChemSpider 2D Image | N-{[(8aS,14bR)-7-(cyclopropylmethyl)-1,8a-dihydroxy-5,6,7,8,8a,9,14,14b-octahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazol-13-yl]carbonyl}-D-aspartic acid | C31H31N3O8

N-{[(8aS,14bR)-7-(cyclopropylmethyl)-1,8a-dihydroxy-5,6,7,8,8a,9,14,14b-octahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazol-13-yl]carbonyl}-D-aspartic acid

  • Molecular FormulaC31H31N3O8
  • Average mass573.593 Da
  • Monoisotopic mass573.211121 Da
  • ChemSpider ID23209991

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

Acide N-{[(2S,13R)-22-(cyclopropylméthyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaén-9-yl]carbonyl}-D-aspart ;ique [French] [ACD/IUPAC Name]
D-Aspartic acid, N-[[(8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,8a,9,14,14b-octahydro-1,8a-dihydroxy-4,8-methanobenzofuro[2,3-a]pyrido[4,3-b]carbazol-13-yl]carbonyl]- [ACD/Index Name]
N-{[(2S,13R)-22-(Cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaen-9-yl]carbonyl}-D-asparaginsäu
 re [German] [ACD/IUPAC Name]
N-{[(2S,13R)-22-(Cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaen-9-yl]carbonyl}-D-aspartic aci
 d [ACD/IUPAC Name]
N-{[(8aS,14bR)-7-(cyclopropylmethyl)-1,8a-dihydroxy-5,6,7,8,8a,9,14,14b-octahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazol-13-yl]carbonyl}-D-aspartic acid
2-[22-cyclopropylmethyl-2,16-dihydroxy-(2S,13R)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15(25),16,18-heptaen-9-ylcarboxamido]-(2R)-butanedioic acid

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

Density: 1.7±0.1 g/cm3
Boiling Point: 886.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.0±3.0 kJ/mol
Flash Point: 490.0±34.3 °C
Index of Refraction: 1.796
Molar Refractivity: 147.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.66
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 172 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 107.1±5.0 dyne/cm
Molar Volume: 345.5±5.0 cm3

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