ChemSpider 2D Image | haplophytine | C37H40N4O7

haplophytine

  • Molecular FormulaC37H40N4O7
  • Average mass652.736 Da
  • Monoisotopic mass652.289673 Da
  • ChemSpider ID390630

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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Natural Product Updates

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

(1S,12R)-12-(16,17-Dimethoxy-1-methyl-21-oxo-3,4-didehydro-19,21-epoxyaspidospermidin-15-yl)-7-hydroxy-15-methyl-5,15-diazatetracyclo[10.3.1.01,5.06,11]hexadeca-6,8,10-trien-4,16-dion [German] [ACD/IUPAC Name]
(1S,12R)-12-(16,17-Dimethoxy-1-methyl-21-oxo-3,4-didehydro-19,21-epoxyaspidospermidin-15-yl)-7-hydroxy-15-methyl-5,15-diazatetracyclo[10.3.1.01,5.06,11]hexadeca-6,8,10-triene-4,16-dione [ACD/IUPAC Name]
(1S,12R)-12-(16,17-Diméthoxy-1-méthyl-21-oxo-3,4-didéhydro-19,21-époxyaspidospermidin-15-yl)-7-hydroxy-15-méthyl-5,15-diazatétracyclo[10.3.1.01,5.06,11]hexadéca-6,8,10-triène-4,16-dione [French] [ACD/IUPAC Name]
1H-3a,7-Methanopyrrolo[1,2-a][1,3]benzodiazocine-1,13-dione, 7-(3,4-didehydro-19,21-epoxy-16,17-dimethoxy-1-methyl-21-oxoaspidospermidin-15-yl)-2,3,4,5,6,7-hexahydro-11-hydroxy-4-methyl-, (3aS,7R)- [ACD/Index Name]
haplophytine
(+)-haplophytine
16625-20-0 [RN]
ASPIDOSPERMIDIN-21-OICACID,3,4-DIDEHYDRO-19-HYDROXY-16,17-DIMETHOXY-1-METHYL-15-[(3AS,7R)-2,3,5,6-TETRAHYDRO-11-HYDROXY-4-METHYL-1,13-DIOXO-1H-3A,7-METHANOPYRROLO[1,2-A][1,3]BENZODIAZOCIN-7(4H)-YL]-,G-LACTONE
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL509289/
UNII:GMG37D1CWE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09208 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.743
Molar Refractivity: 173.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.19
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.53
ACD/KOC (pH 7.4): 45.63
Polar Surface Area: 112 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 84.2±5.0 dyne/cm
Molar Volume: 428.7±5.0 cm3

Click to predict properties on the Chemicalize site


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