Q105328450

[object Object]
Name6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbut-2-enoate
WikidataQ105328450
Mol. formulaC31H38O8
CAS registry number-
Mol. weight538.6298

Representations

Temporary LOTUS idLTS0206328
Name6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbut-2-enoate
Canonical SMILESCC=C(C)C(=O)OC1C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C(C2=O)C(CC(=O)OC)C1(C)C
2D SMILESCC=C(C)C(=O)OC1C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C(C2=O)C(CC(=O)OC)C1(C)C
IUPAC name6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-5,15,15-trimethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-14-yl 2-methylbut-2-enoate
InChIInChI=1S/C31H38O8/c1-7-16(2)29(35)39-28-20-12-19-18(25(26(20)34)22(30(28,3)4)14-23(32)36-6)8-10-31(5)21(19)13-24(33)38-27(31)17-9-11-37-15-17/h7,9,11,15,18,20,22,25,27-28H,8,10,12-14H2,1-6H3
InChIKeyXIFSDSRASWJFOZ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)C2OCCC3=C4CC5CCCC(C5)C4CCC32

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Ekebergia  Ekebergia capensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLimonoids

Molecular Properties

Total atom number77
Heavy atom number39
Bond count43
Number of carbons31
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.01
Alogp4.34
Alogp218.86
Apol 86.3141
Bpol 53.0379
EccentricConnectivityIndexDescriptor 910
FmfDescriptor 0.5641
Fsp3 0.6129
FragmentComplexityDescriptor 5079.08
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 1
WienerPathNumber4341
Xlogp 2.457
ZagrebIndex 220
TopoPSA 109.11