Q105338978

[object Object]
Name(1r,3s,4r,5s,7r)-6-methyl-2-oxa-6-azatricyclo[3.3.1.0³,⁷]nonan-4-yl (2r)-2,3-dihydroxy-2-phenylpropanoate
WikidataQ105338978
Mol. formulaC17H21NO5
CAS registry number-
Mol. weight319.353

Representations

Temporary LOTUS idLTS0127834
Name(1r,3s,4r,5s,7r)-6-methyl-2-oxa-6-azatricyclo[3.3.1.0³,⁷]nonan-4-yl (2r)-2,3-dihydroxy-2-phenylpropanoate
Canonical SMILESCN1[C@H]2C[C@H]3C[C@@H]1[C@H](O3)[C@@H]2OC(=O)[C@](O)(CO)c1ccccc1
2D SMILESCN1C2CC3CC1C(O3)C2OC(=O)C(O)(CO)c1ccccc1
IUPAC name(1R,3S,4R,5S,7R)-6-methyl-2-oxa-6-azatricyclo[3.3.1.0³,⁷]nonan-4-yl (2R)-2,3-dihydroxy-2-phenylpropanoate
InChIInChI=1S/C17H21NO5/c1-18-12-7-11-8-13(18)15(14(12)22-11)23-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11-,12-,13+,14+,15-,17+/m1/s1
InChIKeyXPSOWKZBQQGOCO-IXYRMGKJSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CCc1ccccc1)C2C3OC4CC2NC3C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Anisodus  Anisodus tanguticus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsOrnithine alkaloidsTropane alkaloids

Molecular Properties

Total atom number44
Heavy atom number23
Bond count26
Number of carbons17
Minimal number of rings4
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1.43
Alogp0.22
Alogp20.05
Apol 49.0327
Bpol 29.7273
EccentricConnectivityIndexDescriptor 414
FmfDescriptor 0.7826
Fsp3 0.5882
FragmentComplexityDescriptor 1703.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1123
Xlogp 0.095
ZagrebIndex 132
TopoPSA 79.23