Q104999882

[object Object]
Name(s)-{4'-[(r)-hydroxy((2r)-oxiran-2-yl)methyl]-2,2',6,6'-tetramethoxy-[1,1'-biphenyl]-4-yl}((2s)-oxiran-2-yl)methanol
WikidataQ104999882
Mol. formulaC22H26O8
CAS registry number-
Mol. weight418.4379

Representations

Temporary LOTUS idLTS0254963
Name(s)-{4'-[(r)-hydroxy((2r)-oxiran-2-yl)methyl]-2,2',6,6'-tetramethoxy-[1,1'-biphenyl]-4-yl}((2s)-oxiran-2-yl)methanol
Canonical SMILESCOc1cc([C@H](O)[C@@H]2CO2)cc(OC)c1-c1c(OC)cc([C@@H](O)[C@H]2CO2)cc1OC
2D SMILESCOc1cc(C(O)C2CO2)cc(OC)c1-c1c(OC)cc(C(O)C2CO2)cc1OC
IUPAC name(S)-{4'-[(R)-hydroxy[(2R)-oxiran-2-yl]methyl]-2,2',6,6'-tetramethoxy-[1,1'-biphenyl]-4-yl}[(2S)-oxiran-2-yl]methanol
InChIInChI=1S/C22H26O8/c1-25-13-5-11(21(23)17-9-29-17)6-14(26-2)19(13)20-15(27-3)7-12(8-16(20)28-4)22(24)18-10-30-18/h5-8,17-18,21-24H,9-10H2,1-4H3/t17-,18+,21-,22+
InChIKeyFQTWUNWPYHHEKJ-VVIORFSUSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC1Cc2ccc(cc2)-c3ccc(cc3)CC4OC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Vincetoxicum  Vincetoxicum atratum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Polyketides--

Molecular Properties

Total atom number56
Heavy atom number30
Bond count33
Number of carbons22
Minimal number of rings4
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1
Alogp1.56
Alogp22.45
Apol 62.4726
Bpol 39.9194
EccentricConnectivityIndexDescriptor 648
FmfDescriptor 0.6667
Fsp3 0.4545
FragmentComplexityDescriptor 2611.08
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber2301
Xlogp 1.48
ZagrebIndex 162
TopoPSA 102.44