Q105352781

[object Object]
Name(1'r,2s)-3-methoxy-4,4'-dimethyl-10'-azaspiro[furan-2,2'-tricyclo[8.3.0.0¹,⁵]tridecan]-4'-ene-3',5-dione
WikidataQ105352781
Mol. formulaC18H23NO4
CAS registry number-
Mol. weight317.3802

Representations

Temporary LOTUS idLTS0210487
Name(1'r,2s)-3-methoxy-4,4'-dimethyl-10'-azaspiro[furan-2,2'-tricyclo[8.3.0.0¹,⁵]tridecan]-4'-ene-3',5-dione
Canonical SMILESCOC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCCN3CCC[C@]132
2D SMILESCOC1=C(C)C(=O)OC12C(=O)C(C)=C1CCCCN3CCCC132
IUPAC name(1'R,2S)-3-methoxy-4,4'-dimethyl-5H-10'-azaspiro[furan-2,2'-tricyclo[8.3.0.0¹,⁵]tridecan]-4'-ene-3',5-dione
InChIInChI=1S/C18H23NO4/c1-11-13-7-4-5-9-19-10-6-8-17(13,19)18(14(11)20)15(22-3)12(2)16(21)23-18/h4-10H2,1-3H3/t17-,18-/m1/s1
InChIKeyYRGLLFADJRHUKM-QZTJIDSGSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=CC12CC=C3CCCCN4CCCC342

Organism taxonomy


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

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 number46
Heavy atom number23
Bond count26
Number of carbons18
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.18
Alogp2.12
Alogp24.5
Apol 51.3242
Bpol 32.8718
EccentricConnectivityIndexDescriptor 284
FmfDescriptor 0.7391
Fsp3 0.6667
FragmentComplexityDescriptor 1895.05
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber902
Xlogp 0.58
ZagrebIndex 136
TopoPSA 55.84