Q105229263

[object Object]
Name(2r,3s)-4-[(1r,7as)-hexahydro-1h-pyrrolizin-1-ylmethoxy]-3-hydroxy-3-methyl-4-oxobutan-2-yl (2e)-2-methylbut-2-enoate
WikidataQ105229263
Mol. formulaC18H29NO5
CAS registry number-
Mol. weight339.4273

Representations

Temporary LOTUS idLTS0139699
Name(2r,3s)-4-[(1r,7as)-hexahydro-1h-pyrrolizin-1-ylmethoxy]-3-hydroxy-3-methyl-4-oxobutan-2-yl (2e)-2-methylbut-2-enoate
Canonical SMILESC/C=C(\C)C(=O)O[C@H](C)[C@](C)(O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12
2D SMILESCC=C(C)C(=O)OC(C)C(C)(O)C(=O)OCC1CCN2CCCC12
IUPAC name(2R,3S)-4-{[(1R,7aS)-hexahydro-1H-pyrrolizin-1-yl]methoxy}-3-hydroxy-3-methyl-4-oxobutan-2-yl (2E)-2-methylbut-2-enoate
InChIInChI=1S/C18H29NO5/c1-5-12(2)16(20)24-13(3)18(4,22)17(21)23-11-14-8-10-19-9-6-7-15(14)19/h5,13-15,22H,6-11H2,1-4H3/b12-5+/t13-,14+,15+,18+/m1/s1
InChIKeyQWLVLKBPONBFQZ-BPIFGQDUSA-N
Deep SMILEScould not be computed
Murcko FrameworkN12CCCC1CCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Convolvulaceae  Ipomoea  Ipomoea cristulata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsOrnithine alkaloidsPyrrolizidine alkaloids

Molecular Properties

Total atom number53
Heavy atom number24
Bond count25
Number of carbons18
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.39
Alogp2.29
Alogp25.23
Apol 56.127
Bpol 39.431
EccentricConnectivityIndexDescriptor 502
FmfDescriptor 0.3333
Fsp3 0.7778
FragmentComplexityDescriptor 2364.06
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1473
Xlogp 1.681
ZagrebIndex 122
TopoPSA 76.07