Q105206485

[object Object]
Name(6r,12br)-3,4,9,10,11-pentamethoxy-6-methyl-7,8,12b,13-tetrahydro-5h-6-azatetraphen-6-ium
WikidataQ105206485
Mol. formula[C23H30NO5]+
CAS registry number-
Mol. weight400.4889

Representations

Temporary LOTUS idLTS0229652
Name(6r,12br)-3,4,9,10,11-pentamethoxy-6-methyl-7,8,12b,13-tetrahydro-5h-6-azatetraphen-6-ium
Canonical SMILESCOc1ccc2c(c1OC)C[N@@+]1(C)CCc3c(cc(OC)c(OC)c3OC)[C@H]1C2
2D SMILESCOc1ccc2c(c1OC)C[N+]1(C)CCc3c(cc(OC)c(OC)c3OC)C1C2
IUPAC name(6R,12bR)-3,4,9,10,11-pentamethoxy-6-methyl-5,6,7,8,12b,13-hexahydro-6-azatetraphen-6-ium
InChIInChI=1S/C23H30NO5/c1-24-10-9-15-16(12-20(26-3)23(29-6)22(15)28-5)18(24)11-14-7-8-19(25-2)21(27-4)17(14)13-24/h7-8,12,18H,9-11,13H2,1-6H3/q+1/t18-,24-/m1/s1
InChIKeyPDGYMSFJKOUKSG-HOYKHHGWSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)CN3CCc4ccccc4C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Menispermaceae  Anisocycla  Anisocycla cymosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
---

Molecular Properties

Total atom number59
Heavy atom number29
Bond count32
Number of carbons23
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1
Alogp2.23
Alogp24.97
Apol 65.5938
Bpol 45.0162
EccentricConnectivityIndexDescriptor 607
FmfDescriptor 0.6207
Fsp3 0.4783
FragmentComplexityDescriptor 3032.06
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber2034
Xlogp 2.394
ZagrebIndex 160
TopoPSA 46.15