Q105029277

[object Object]
NameMethyl 23-oxo-8,10-dioxa-5,18-diazaheptacyclo[14.5.2.1¹,¹⁵.0⁴,¹⁵.0⁶,¹⁴.0⁷,¹¹.0¹⁸,²⁴]tetracosa-6,11,13-triene-4-carboxylate
WikidataQ105029277
Mol. formulaC22H24N2O5
CAS registry number-
Mol. weight396.4372

Representations

Temporary LOTUS idLTS0249150
NameMethyl 23-oxo-8,10-dioxa-5,18-diazaheptacyclo[14.5.2.1¹,¹⁵.0⁴,¹⁵.0⁶,¹⁴.0⁷,¹¹.0¹⁸,²⁴]tetracosa-6,11,13-triene-4-carboxylate
Canonical SMILESCOC(=O)C12CCC34CCCN5CC(C(=O)C3)C1(c1ccc3c(c1N2)OCO3)C54
2D SMILESCOC(=O)C12CCC34CCCN5CC(C(=O)C3)C1(c1ccc3c(c1N2)OCO3)C54
IUPAC namemethyl 23-oxo-8,10-dioxa-5,18-diazaheptacyclo[14.5.2.1¹,¹⁵.0⁴,¹⁵.0⁶,¹⁴.0⁷,¹¹.0¹⁸,²⁴]tetracosa-6,11,13-triene-4-carboxylate
InChIInChI=1S/C22H24N2O5/c1-27-19(26)21-7-6-20-5-2-8-24-10-13(14(25)9-20)22(21,18(20)24)12-3-4-15-17(16(12)23-21)29-11-28-15/h3-4,13,18,23H,2,5-11H2,1H3
InChIKeyHJIKLBGXTXSUFC-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc3c(NC4CCC56CCCN7CC(CC5)C34C76)c2OC1

Organism taxonomy


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

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

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

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

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 number53
Heavy atom number29
Bond count35
Number of carbons22
Minimal number of rings7
Maximal number of rings35

Molecular Descriptors

NP-likeness score 1.1
Alogp1.3
Alogp21.7
Apol 60.933
Bpol 36.541
EccentricConnectivityIndexDescriptor 475
FmfDescriptor 0.8276
Fsp3 0.6364
FragmentComplexityDescriptor 2669.07
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1654
Xlogp 0.335
ZagrebIndex 188
TopoPSA 77.1