Q104984131

[object Object]
Name14-ethyl-10-oxa-8,18-diazahexacyclo[10.8.1.1¹,¹⁴.0²,⁷.0⁸,²¹.0¹⁸,²²]docosa-2,4,6-trien-21-ol
WikidataQ104984131
Mol. formulaC21H28N2O2
CAS registry number-
Mol. weight340.46

Representations

Temporary LOTUS idLTS0157152
Name14-ethyl-10-oxa-8,18-diazahexacyclo[10.8.1.1¹,¹⁴.0²,⁷.0⁸,²¹.0¹⁸,²²]docosa-2,4,6-trien-21-ol
Canonical SMILESCCC12CCCN3CCC4(c5ccccc5N5COCC(C1)C54O)C32
2D SMILESCCC12CCCN3CCC4(c5ccccc5N5COCC(C1)C54O)C32
IUPAC name14-ethyl-10-oxa-8,18-diazahexacyclo[10.8.1.1¹,¹⁴.0²,⁷.0⁸,²¹.0¹⁸,²²]docosa-2,4,6-trien-21-ol
InChIInChI=1S/C21H28N2O2/c1-2-19-8-5-10-22-11-9-20(18(19)22)16-6-3-4-7-17(16)23-14-25-13-15(12-19)21(20,23)24/h3-4,6-7,15,18,24H,2,5,8-14H2,1H3
InChIKeyDLCMASBBPKCQAO-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CN2c3ccccc3C45CCN6CCCC(CC(C1)C24)C65

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Kopsia  Kopsia officinalis Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Kopsia  Kopsia arborea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsAspidosperma type

Molecular Properties

Total atom number53
Heavy atom number25
Bond count30
Number of carbons21
Minimal number of rings6
Maximal number of rings33

Molecular Descriptors

NP-likeness score 1
Alogp2.92
Alogp28.52
Apol 59.4342
Bpol 36.4858
EccentricConnectivityIndexDescriptor 361
FmfDescriptor 0.88
Fsp3 0.7143
FragmentComplexityDescriptor 2764.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1095
Xlogp 3.161
ZagrebIndex 160
TopoPSA 35.94