Q105338827

[object Object]
NameEthyl (9r)-16-methoxy-15-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate
WikidataQ105338827
Mol. formulaC26H31NO9
CAS registry number-
Mol. weight501.5266

Representations

Temporary LOTUS idLTS0027665
NameEthyl (9r)-16-methoxy-15-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate
Canonical SMILESCCOC(=O)N1CCc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c3c2[C@H]1Cc1ccccc1-3
2D SMILESCCOC(=O)N1CCc2cc(OC3OC(CO)C(O)C(O)C3O)c(OC)c3c2C1Cc1ccccc1-3
IUPAC nameethyl (9R)-16-methoxy-15-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-10-carboxylate
InChIInChI=1S/C26H31NO9/c1-3-34-26(32)27-9-8-14-11-17(35-25-23(31)22(30)21(29)18(12-28)36-25)24(33-2)20-15-7-5-4-6-13(15)10-16(27)19(14)20/h4-7,11,16,18,21-23,25,28-31H,3,8-10,12H2,1-2H3/t16-,18-,21-,22+,23-,25-/m1/s1
InChIKeyXPLYQICAQFRBTJ-WAFAGKNESA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)-c3cccc4c3C(NCC4)C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Menispermaceae  Stephania  Stephania venosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsAporphine alkaloids

Molecular Properties

Total atom number67
Heavy atom number36
Bond count40
Number of carbons26
Minimal number of rings5
Maximal number of rings13

Molecular Descriptors

NP-likeness score 0.88
Alogp1.66
Alogp22.77
Apol 74.7486
Bpol 44.4914
EccentricConnectivityIndexDescriptor 874
FmfDescriptor 0.6667
Fsp3 0.5
FragmentComplexityDescriptor 3781.1
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber3687
Xlogp 1.826
ZagrebIndex 198
TopoPSA 138.15