Q104987006

[object Object]
Name{3-ethyl-16-methyl-1-azapentacyclo[9.6.1.0²,¹⁵.0³,¹².0⁴,⁸]octadec-4-en-12-yl}methanol
WikidataQ104987006
Mol. formulaC21H33NO
CAS registry number-
Mol. weight315.4936

Representations

Temporary LOTUS idLTS0266759
Name{3-ethyl-16-methyl-1-azapentacyclo[9.6.1.0²,¹⁵.0³,¹².0⁴,⁸]octadec-4-en-12-yl}methanol
Canonical SMILESCCC12C3=CCCC3CCC3CN4CC(C)C(CCC31CO)C42
2D SMILESCCC12C3=CCCC3CCC3CN4CC(C)C(CCC31CO)C42
IUPAC name{3-ethyl-16-methyl-1-azapentacyclo[9.6.1.0²,¹⁵.0³,¹².0⁴,⁸]octadec-4-en-12-yl}methanol
InChIInChI=1S/C21H33NO/c1-3-21-18-6-4-5-15(18)7-8-16-12-22-11-14(2)17(19(21)22)9-10-20(16,21)13-23/h6,14-17,19,23H,3-5,7-13H2,1-2H3
InChIKeyDQKVBFCSCAHFLK-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C(CC1)CCC3CN4CCC5CCC3C2C45

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Daphniphyllaceae  Daphniphyllum  Daphniphyllum calycinum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|AlkaloidsPseudoalkaloids (transamidation)|PseudoalkaloidsTerpenoid alkaloids|Terpenoid alkaloids

Molecular Properties

Total atom number56
Heavy atom number23
Bond count27
Number of carbons21
Minimal number of rings5
Maximal number of rings22

Molecular Descriptors

NP-likeness score 1
Alogp3.61
Alogp213.02
Apol 60.8662
Bpol 38.0558
EccentricConnectivityIndexDescriptor 298
FmfDescriptor 0.7826
Fsp3 0.9048
FragmentComplexityDescriptor 3094.02
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber873
Xlogp 3.616
ZagrebIndex 142
TopoPSA 23.47