Q105004325

[object Object]
Name4-methoxy-3-methyl-5-[(2r,3s,4z,6r)-3-methyl-5-oxa-10-azatricyclo[8.3.0.0²,⁶]trideca-1(13),11-dien-4-ylidene]furan-2-one
WikidataQ105004325
Mol. formulaC18H21NO4
CAS registry number-
Mol. weight315.3643

Representations

Temporary LOTUS idLTS0100856
Name4-methoxy-3-methyl-5-[(2r,3s,4z,6r)-3-methyl-5-oxa-10-azatricyclo[8.3.0.0²,⁶]trideca-1(13),11-dien-4-ylidene]furan-2-one
Canonical SMILESCOC1=C(C)C(=O)O/C1=C1\O[C@@H]2CCCn3cccc3[C@H]2[C@@H]1C
2D SMILESCOC1=C(C)C(=O)OC1=C1OC2CCCn3cccc3C2C1C
IUPAC name4-methoxy-3-methyl-5-[(2R,3S,4Z,6R)-3-methyl-5-oxa-10-azatricyclo[8.3.0.0²,⁶]trideca-1(13),11-dien-4-ylidene]-2,5-dihydrofuran-2-one
InChIInChI=1S/C18H21NO4/c1-10-14-12-6-4-8-19(12)9-5-7-13(14)22-16(10)17-15(21-3)11(2)18(20)23-17/h4,6,8,10,13-14H,5,7,9H2,1-3H3/b17-16-/t10-,13+,14+/m0/s1
InChIKeyFXVHTRMDTUSKQV-GZOOZXGESA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C(C=CC1)=C2OC3CCCn4cccc4C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Stemonaceae  Stemona  Stemona japonica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsOrnithine alkaloidsStemona alkaloids

Molecular Properties

Total atom number44
Heavy atom number23
Bond count26
Number of carbons18
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.06
Alogp2.01
Alogp24.03
Apol 49.9907
Bpol 31.6433
EccentricConnectivityIndexDescriptor 371
FmfDescriptor 0.7826
Fsp3 0.5
FragmentComplexityDescriptor 1703.05
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1074
Xlogp 3.784
ZagrebIndex 130
TopoPSA 49.69