Q74417240

[object Object]
Name(9s)-4,5,15,16-tetramethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-10-ium
WikidataQ74417240
Mol. formula[C22H28NO4]+
CAS registry number-
Mol. weight370.4629

Representations

Temporary LOTUS idLTS0145962
Name(9s)-4,5,15,16-tetramethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-10-ium
Canonical SMILESCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3
2D SMILESCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)[N+](C)(C)CC3
IUPAC name(9S)-4,5,15,16-tetramethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-10-ium
InChIInChI=1S/C22H28NO4/c1-23(2)8-7-13-10-19(26-5)22(27-6)21-15-12-18(25-4)17(24-3)11-14(15)9-16(23)20(13)21/h10-12,16H,7-9H2,1-6H3/q+1/t16-/m0/s1
InChIKeyWKHHFWJJIRCXHA-INIZCTEOSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)-c3cccc4c3C(NCC4)C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Duguetia  Duguetia furfuracea Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Menispermaceae  Stephania  Stephania dinklagei Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Papaveraceae  Papaver  Papaver spicatum Wikidata logo
Ref:
Wikidata logo

SuperkingdomKingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Eukaryota  Viridiplantae  Streptophyta  Papaveraceae  Glaucium  Glaucium leiocarpum 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Isopyrum  Isopyrum thalictroides Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number55
Heavy atom number27
Bond count30
Number of carbons22
Minimal number of rings4
Maximal number of rings12

Molecular Descriptors

NP-likeness score 1
Alogp2.18
Alogp24.75
Apol 61.6982
Bpol 40.9138
EccentricConnectivityIndexDescriptor 457
FmfDescriptor 0.6296
Fsp3 0.4545
FragmentComplexityDescriptor 2662.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1548
Xlogp 2.709
ZagrebIndex 152
TopoPSA 36.92