Q105156618

[object Object]
Name3-[11-(5-{1,4-dihydroxy-4-[5-(1-hydroxynonyl)oxolan-2-yl]butyl}oxolan-2-yl)-2-hydroxyundecyl]-5-methyl-5h-furan-2-one
WikidataQ105156618
Mol. formulaC37H66O8
CAS registry number-
Mol. weight638.9166

Representations

Temporary LOTUS idLTS0154492
Name3-[11-(5-{1,4-dihydroxy-4-[5-(1-hydroxynonyl)oxolan-2-yl]butyl}oxolan-2-yl)-2-hydroxyundecyl]-5-methyl-5h-furan-2-one
Canonical SMILESCCCCCCCCC(O)C1CCC(C(O)CCC(O)C2CCC(CCCCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1
2D SMILESCCCCCCCCC(O)C1CCC(C(O)CCC(O)C2CCC(CCCCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1
IUPAC name3-[11-(5-{1,4-dihydroxy-4-[5-(1-hydroxynonyl)oxolan-2-yl]butyl}oxolan-2-yl)-2-hydroxyundecyl]-5-methyl-2,5-dihydrofuran-2-one
InChIInChI=1S/C37H66O8/c1-3-4-5-6-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-7-8-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3
InChIKeyLSMDZBMFLLZAQE-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)CCCCCCCCCCCC2OC(CCCCC3OCCC3)CC2

Organism taxonomy


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 number111
Heavy atom number45
Bond count47
Number of carbons37
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 0.99
Alogp7.8
Alogp260.87
Apol 115.5443
Bpol 78.8577
EccentricConnectivityIndexDescriptor 2318
FmfDescriptor 0.6667
Fsp3 0.9189
FragmentComplexityDescriptor 10789.08
PetitjeanNumber 0.4848
LipinskiRuleOf5Failures 3
WienerPathNumber11621
Xlogp 8.125
ZagrebIndex 214
TopoPSA 125.68