Q105166610

[object Object]
Name3-{13-[5-(1,3-dihydroxytridecyl)oxolan-2-yl]-6,13-dihydroxy-10-oxotridecyl}-5-methyl-5h-furan-2-one
WikidataQ105166610
Mol. formulaC35H62O8
CAS registry number-
Mol. weight610.8633

Representations

Temporary LOTUS idLTS0176312
Name3-{13-[5-(1,3-dihydroxytridecyl)oxolan-2-yl]-6,13-dihydroxy-10-oxotridecyl}-5-methyl-5h-furan-2-one
Canonical SMILESCCCCCCCCCCC(O)CC(O)C1CCC(C(O)CCC(=O)CCCC(O)CCCCCC2=CC(C)OC2=O)O1
2D SMILESCCCCCCCCCCC(O)CC(O)C1CCC(C(O)CCC(=O)CCCC(O)CCCCCC2=CC(C)OC2=O)O1
IUPAC name3-{13-[5-(1,3-dihydroxytridecyl)oxolan-2-yl]-6,13-dihydroxy-10-oxotridecyl}-5-methyl-2,5-dihydrofuran-2-one
InChIInChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-12-17-30(38)25-32(40)34-23-22-33(43-34)31(39)21-20-29(37)19-14-18-28(36)16-13-10-11-15-27-24-26(2)42-35(27)41/h24,26,28,30-34,36,38-40H,3-23,25H2,1-2H3
InChIKeyMLGJWMBFVBVZQY-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)CCCCCCCCCCCCCC2OCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Annona  Annona squamosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Annona  Annona glabra Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesLinear polyketidesAcetogenins

Molecular Properties

Total atom number105
Heavy atom number43
Bond count44
Number of carbons35
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1
Alogp6.64
Alogp244.1
Apol 109.3572
Bpol 73.5268
EccentricConnectivityIndexDescriptor 2094
FmfDescriptor 0.5349
Fsp3 0.8857
FragmentComplexityDescriptor 9430.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber10172
Xlogp 6.801
ZagrebIndex 198
TopoPSA 133.52