Q105189407

[object Object]
NameMethyl (14z)-14-ethylidene-4,6-dimethoxy-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate
WikidataQ105189407
Mol. formulaC22H26N2O5
CAS registry number-
Mol. weight398.4531

Representations

Temporary LOTUS idLTS0082272
NameMethyl (14z)-14-ethylidene-4,6-dimethoxy-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate
Canonical SMILESC/C=C1\CN2C3CC45c6cc(OC)cc(OC)c6NC4(O3)C2CC1C5C(=O)OC
2D SMILESCC=C1CN2C3CC45c6cc(OC)cc(OC)c6NC4(O3)C2CC1C5C(=O)OC
IUPAC namemethyl (14Z)-14-ethylidene-4,6-dimethoxy-18-oxa-2,12-diazahexacyclo[9.6.1.1⁹,¹⁵.0¹,⁹.0³,⁸.0¹²,¹⁷]nonadeca-3,5,7-triene-19-carboxylate
InChIInChI=1S/C22H26N2O5/c1-5-11-10-24-16-8-13(11)18(20(25)28-4)21-9-17(24)29-22(16,21)23-19-14(21)6-12(26-2)7-15(19)27-3/h5-7,13,16-18,23H,8-10H2,1-4H3/b11-5+
InChIKeyOCJLZJDDQJQQPJ-VZUCSPMQSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2N3CCC4CC3C15Nc6ccccc6C5(C2)C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Tabernaemontana  Tabernaemontana glandulosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsCorynanthe type

Molecular Properties

Total atom number55
Heavy atom number29
Bond count34
Number of carbons22
Minimal number of rings6
Maximal number of rings31

Molecular Descriptors

NP-likeness score 1.01
Alogp2.18
Alogp24.76
Apol 62.2666
Bpol 39.6854
EccentricConnectivityIndexDescriptor 504
FmfDescriptor 0.6552
Fsp3 0.5909
FragmentComplexityDescriptor 2788.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1737
Xlogp 1.331
ZagrebIndex 180
TopoPSA 69.26