Q105329503

[object Object]
NameMethyl (1s,4s,12r,13r,18s,21r)-18-hydroxy-20-oxo-5,15-diazahexacyclo[11.5.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-6,8,10-triene-4-carboxylate
WikidataQ105329503
Mol. formulaC21H24N2O4
CAS registry number-
Mol. weight368.4271

Representations

Temporary LOTUS idLTS0245281
NameMethyl (1s,4s,12r,13r,18s,21r)-18-hydroxy-20-oxo-5,15-diazahexacyclo[11.5.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-6,8,10-triene-4-carboxylate
Canonical SMILESCOC(=O)[C@]12CC[C@@]34CC(=O)[C@H]5CN(CC[C@@H]3O)[C@@H]4[C@]51c1ccccc1N2
2D SMILESCOC(=O)C12CCC34CC(=O)C5CN(CCC3O)C4C51c1ccccc1N2
IUPAC namemethyl (1S,4S,12R,13R,18S,21R)-18-hydroxy-20-oxo-5,15-diazahexacyclo[11.5.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-6,8,10-triene-4-carboxylate
InChIInChI=1S/C21H24N2O4/c1-27-18(26)20-8-7-19-10-15(24)13-11-23(9-6-16(19)25)17(19)21(13,20)12-4-2-3-5-14(12)22-20/h2-5,13,16-17,22,25H,6-11H2,1H3/t13-,16+,17+,19-,20-,21+/m1/s1
InChIKeyXKJBZHFBVFIQRP-HTQHRXNMSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)NC3CCC45CCCN6CC(CC4)C23C65

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsAspidosperma type

Molecular Properties

Total atom number51
Heavy atom number27
Bond count32
Number of carbons21
Minimal number of rings6
Maximal number of rings28

Molecular Descriptors

NP-likeness score 1.11
Alogp0.31
Alogp20.1
Apol 58.371
Bpol 32.709
EccentricConnectivityIndexDescriptor 388
FmfDescriptor 0.7778
Fsp3 0.619
FragmentComplexityDescriptor 2434.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1340
Xlogp -0.184
ZagrebIndex 172
TopoPSA 78.87