Q105255638

[object Object]
NameMethyl (1s,5r,6r,8r)-8-ethyl-8-hydroxy-4,13-diazahexacyclo[10.7.0.0¹,⁵.0⁴,⁹.0⁶,¹⁰.0¹⁴,¹⁹]nonadeca-11,14,16,18-tetraene-11-carboxylate
WikidataQ105255638
Mol. formulaC21H24N2O3
CAS registry number-
Mol. weight352.4277

Representations

Temporary LOTUS idLTS0012972
NameMethyl (1s,5r,6r,8r)-8-ethyl-8-hydroxy-4,13-diazahexacyclo[10.7.0.0¹,⁵.0⁴,⁹.0⁶,¹⁰.0¹⁴,¹⁹]nonadeca-11,14,16,18-tetraene-11-carboxylate
Canonical SMILESCC[C@@]1(O)C[C@@H]2C3C(C(=O)OC)=C4Nc5ccccc5[C@]45CCN(C31)[C@H]25
2D SMILESCCC1(O)CC2C3C(C(=O)OC)=C4Nc5ccccc5C45CCN(C31)C25
IUPAC namemethyl (1S,5R,6R,8R)-8-ethyl-8-hydroxy-4,13-diazahexacyclo[10.7.0.0¹,⁵.0⁴,⁹.0⁶,¹⁰.0¹⁴,¹⁹]nonadeca-11,14,16,18-tetraene-11-carboxylate
InChIInChI=1S/C21H24N2O3/c1-3-20(25)10-11-14-15(19(24)26-2)16-21(8-9-23(17(11)21)18(14)20)12-6-4-5-7-13(12)22-16/h4-7,11,14,17-18,22,25H,3,8-10H2,1-2H3/t11-,14?,17-,18?,20-,21-/m1/s1
InChIKeySLUFFIKFMLYKDM-YCSTUEPZSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)NC3=CC4C5N6CCC32C6C4CC5

Organism taxonomy


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

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

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsAspidosperma type

Molecular Properties

Total atom number50
Heavy atom number26
Bond count31
Number of carbons21
Minimal number of rings6
Maximal number of rings33

Molecular Descriptors

NP-likeness score 1.24
Alogp1.63
Alogp22.65
Apol 57.569
Bpol 31.751
EccentricConnectivityIndexDescriptor 437
FmfDescriptor 0.7308
Fsp3 0.5714
FragmentComplexityDescriptor 2375.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1300
Xlogp 2.462
ZagrebIndex 166
TopoPSA 61.8