Q27105867

[object Object]
Name1-[(1r,9r,11r,17r,18e)-18-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone
WikidataQ27105867
Mol. formulaC21H26N2O2
CAS registry number-
Mol. weight338.4441

Representations

Temporary LOTUS idLTS0138162
Name1-[(1r,9r,11r,17r,18e)-18-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethanone
Canonical SMILESC/C=C1\[C@@H]2CCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4C2)[C@@H]13
2D SMILESCC=C1C2CCN3CCC4(c5cccc(OC)c5N(C(C)=O)C4C2)C13
IUPAC name1-[(1R,9R,11R,17R,18E)-18-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6-trien-8-yl]ethan-1-one
InChIInChI=1S/C21H26N2O2/c1-4-15-14-8-10-22-11-9-21(20(15)22)16-6-5-7-17(25-3)19(16)23(13(2)24)18(21)12-14/h4-7,14,18,20H,8-12H2,1-3H3/b15-4+/t14-,18-,20-,21-/m1/s1
InChIKeyCCNTUVFHVFQEJI-ULBRXFQASA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)NC3CC4CCN5CCC23C5C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Vallesia  Vallesia antillana Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Vallesia  Vallesia glabra Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Aspidosperma  Aspidosperma tomentosum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsAspidosperma type

Molecular Properties

Total atom number51
Heavy atom number25
Bond count29
Number of carbons21
Minimal number of rings5
Maximal number of rings18

Molecular Descriptors

NP-likeness score 0.94
Alogp2.39
Alogp25.72
Apol 58.1006
Bpol 35.2574
EccentricConnectivityIndexDescriptor 387
FmfDescriptor 0.72
Fsp3 0.5714
FragmentComplexityDescriptor 2425.04
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1171
Xlogp 1.954
ZagrebIndex 150
TopoPSA 32.78