Q105375964

[object Object]
Name(9s)-10-acetyl-15,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaen-8-one
WikidataQ105375964
Mol. formulaC20H19NO4
CAS registry number-
Mol. weight337.3699

Representations

Temporary LOTUS idLTS0051980
Name(9s)-10-acetyl-15,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaen-8-one
Canonical SMILESCOc1cc2c3c(c1OC)-c1ccccc1C(=O)[C@H]3N(C(C)=O)CC2
2D SMILESCOc1cc2c3c(c1OC)-c1ccccc1C(=O)C3N(C(C)=O)CC2
IUPAC name(9S)-10-acetyl-15,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaen-8-one
InChIInChI=1S/C20H19NO4/c1-11(22)21-9-8-12-10-15(24-2)20(25-3)17-13-6-4-5-7-14(13)19(23)18(21)16(12)17/h4-7,10,18H,8-9H2,1-3H3/t18-/m0/s1
InChIKeyZHQUQLVWQAGMLA-SFHVURJKSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)-c3cccc4c3C(NCC4)C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Cananga  Cananga odorata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsAporphine alkaloids

Molecular Properties

Total atom number44
Heavy atom number25
Bond count28
Number of carbons20
Minimal number of rings4
Maximal number of rings12

Molecular Descriptors

NP-likeness score 0.96
Alogp2.39
Alogp25.72
Apol 52.1771
Bpol 28.4989
EccentricConnectivityIndexDescriptor 382
FmfDescriptor 0.68
Fsp3 0.3
FragmentComplexityDescriptor 1609.05
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1222
Xlogp 2.114
ZagrebIndex 140
TopoPSA 55.84