Q104403081

[object Object]
Name6-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaene
WikidataQ104403081
Mol. formulaC40H46N2O7
CAS registry number-
Mol. weight666.804

Representations

Temporary LOTUS idLTS0091691
Name6-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl)methyl]phenoxy}-4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaene
Canonical SMILESCOc1cc2c(cc1OC)C(Cc1ccc(Oc3c4c(cc(OC)c3OC)-c3c(OC)c(OC)cc5c3C(C4)N(C)CC5)cc1)N(C)CC2
2D SMILESCOc1cc2c(cc1OC)C(Cc1ccc(Oc3c4c(cc(OC)c3OC)-c3c(OC)c(OC)cc5c3C(C4)N(C)CC5)cc1)N(C)CC2
IUPAC name6-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,13(17),14-hexaene
InChIInChI=1S/C40H46N2O7/c1-41-15-13-24-18-32(43-3)33(44-4)21-27(24)30(41)17-23-9-11-26(12-10-23)49-38-29-20-31-36-25(14-16-42(31)2)19-34(45-5)39(47-7)37(36)28(29)22-35(46-6)40(38)48-8/h9-12,18-19,21-22,30-31H,13-17,20H2,1-8H3
InChIKeyQFVABPQXILXPJL-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(c1ccc(cc1)CC2NCCc3ccccc32)c4cccc5-c6cccc7c6C(NCC7)Cc45

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Thalictrum  Thalictrum cultratum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Thalictrum  Thalictrum faberi Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsAporphine alkaloids

Molecular Properties

Total atom number95
Heavy atom number49
Bond count55
Number of carbons40
Minimal number of rings7
Maximal number of rings16

Molecular Descriptors

NP-likeness score 1
Alogp7.14
Alogp251.03
Apol 108.8865
Bpol 67.6595
EccentricConnectivityIndexDescriptor 1719
FmfDescriptor 0.7143
Fsp3 0.4
FragmentComplexityDescriptor 7849.09
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber9398
Xlogp 5.779
ZagrebIndex 272
TopoPSA 71.09