Q104403616

[object Object]
NameMethyl (1s,15e)-15-ethylidene-10,17-dimethyl-12-oxo-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate
WikidataQ104403616
Mol. formulaC22H26N2O3
CAS registry number-
Mol. weight366.4543

Representations

Temporary LOTUS idLTS0271062
NameMethyl (1s,15e)-15-ethylidene-10,17-dimethyl-12-oxo-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Canonical SMILESC/C=C1/CN(C)[C@H]2Cc3c(n(C)c4ccccc34)C(=O)CC1C2C(=O)OC
2D SMILESCC=C1CN(C)C2Cc3c(n(C)c4ccccc34)C(=O)CC1C2C(=O)OC
IUPAC namemethyl (1S,15E)-15-ethylidene-10,17-dimethyl-12-oxo-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate
InChIInChI=1S/C22H26N2O3/c1-5-13-12-23(2)18-10-16-14-8-6-7-9-17(14)24(3)21(16)19(25)11-15(13)20(18)22(26)27-4/h5-9,15,18,20H,10-12H2,1-4H3/b13-5-/t15?,18-,20?/m0/s1
InChIKeyMGXLBYVOYDYHHV-VUQLXGDCSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)[nH]c3c2CC4NCCC(CC3)C4

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsCorynanthe type

Molecular Properties

Total atom number53
Heavy atom number27
Bond count30
Number of carbons22
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.02
Alogp3.47
Alogp212.07
Apol 60.6626
Bpol 36.2154
EccentricConnectivityIndexDescriptor 466
FmfDescriptor 0.6667
Fsp3 0.4545
FragmentComplexityDescriptor 2434.05
PetitjeanNumber 0.4
LipinskiRuleOf5Failures 0
WienerPathNumber1544
Xlogp 2.374
ZagrebIndex 150
TopoPSA 51.54