Q82917499

[object Object]
Name(3r)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-8-methoxy-1,3-dimethyl-3,4-dihydro-2h-isoquinolin-6-one
WikidataQ82917499
Mol. formulaC47H48N2O8
CAS registry number-
Mol. weight768.8944

Representations

Temporary LOTUS idLTS0026326
Name(3r)-5-{4'-[(1r,3r)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-8-methoxy-1,3-dimethyl-3,4-dihydro-2h-isoquinolin-6-one
Canonical SMILESCOC1=CC(=O)C(c2cc(-c3cc(-c4c(O)cc(O)c5c4C[C@@H](C)N[C@@H]5C)c4cc(C)cc(OC)c4c3O)c(O)c3c(OC)cc(C)cc23)=C2C[C@@H](C)NC(C)=C12
2D SMILESCOC1=CC(=O)C(c2cc(-c3cc(-c4c(O)cc(O)c5c4CC(C)NC5C)c4cc(C)cc(OC)c4c3O)c(O)c3c(OC)cc(C)cc23)=C2CC(C)NC(C)=C12
IUPAC name(3R)-5-{4'-[(1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1,1'-dihydroxy-8,8'-dimethoxy-6,6'-dimethyl-[2,2'-binaphthalen]-4-yl}-8-methoxy-1,3-dimethyl-2,3,4,6-tetrahydroisoquinolin-6-one
InChIInChI=1S/C47H48N2O8/c1-20-10-26-28(42-32-14-22(3)48-24(5)40(32)34(50)18-35(42)51)16-30(46(53)44(26)37(12-20)55-7)31-17-29(27-11-21(2)13-38(56-8)45(27)47(31)54)43-33-15-23(4)49-25(6)41(33)39(57-9)19-36(43)52/h10-13,16-19,22-24,48-51,53-54H,14-15H2,1-9H3/t22-,23-,24-/m1/s1
InChIKeyCPBMKCLMBAJARI-WXFUMESZSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)cc(cc2-c3cccc4c3CCNC4)-c5cc6ccccc6c(c5)C7=C8C(C=CC7)=CNCC8

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ancistrocladaceae  Ancistrocladus  Ancistrocladus korupensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ancistrocladaceae  Ancistrocladus  Ancistrocladus korupensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Polyketides|PolyketidesNaphthalenes|NaphthalenesNaphthoquinones|Bisnaphthalenes

Molecular Properties

Total atom number105
Heavy atom number57
Bond count64
Number of carbons47
Minimal number of rings8
Maximal number of rings12

Molecular Descriptors

NP-likeness score 1.03
Alogp7.1
Alogp250.44
Apol 123.3421
Bpol 60.4999
EccentricConnectivityIndexDescriptor 1600
FmfDescriptor 0.7018
Fsp3 0.2979
FragmentComplexityDescriptor 9352.1
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber11522
Xlogp 8.737
ZagrebIndex 326
TopoPSA 149.74