Q105159944

[object Object]
Name[(7r,7ar)-7-{[(2z)-2-methylbut-2-enoyl]oxy}-5,6,7,7a-tetrahydro-3h-pyrrolizin-1-yl]methyl (2s,3r,4r)-3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate
WikidataQ105159944
Mol. formulaC20H27NO7
CAS registry number-
Mol. weight393.4317

Representations

Temporary LOTUS idLTS0109402
Name[(7r,7ar)-7-{[(2z)-2-methylbut-2-enoyl]oxy}-5,6,7,7a-tetrahydro-3h-pyrrolizin-1-yl]methyl (2s,3r,4r)-3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate
Canonical SMILESC/C=C(/C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@]3(O)[C@H](C)OC(=O)[C@@H]3C)[C@H]12
2D SMILESCC=C(C)C(=O)OC1CCN2CC=C(COC(=O)C3(O)C(C)OC(=O)C3C)C12
IUPAC name[(1R,7aR)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S,3R,4R)-3-hydroxy-2,4-dimethyl-5-oxooxolane-3-carboxylate
InChIInChI=1S/C20H27NO7/c1-5-11(2)17(22)28-15-7-9-21-8-6-14(16(15)21)10-26-19(24)20(25)12(3)18(23)27-13(20)4/h5-6,12-13,15-16,25H,7-10H2,1-4H3/b11-5-/t12-,13-,15+,16+,20+/m0/s1
InChIKeyLZKFLVDOCDILCY-ZCXVLHSHSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC1=CCN2CCCC12)CC3COCC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Boraginaceae  Hackelia  Hackelia velutina Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsOrnithine alkaloidsPyrrolizidine alkaloids

Molecular Properties

Total atom number55
Heavy atom number28
Bond count30
Number of carbons20
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.34
Alogp1.71
Alogp22.91
Apol 59.9174
Bpol 40.1186
EccentricConnectivityIndexDescriptor 635
FmfDescriptor 0.5714
Fsp3 0.65
FragmentComplexityDescriptor 2493.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2143
Xlogp 0.48
ZagrebIndex 150
TopoPSA 102.37