Q105138997

[object Object]
NameMethyl 2-(acetyloxy)-2-[14-(acetyloxy)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-16-yl]acetate
WikidataQ105138997
Mol. formulaC31H38O10
CAS registry number-
Mol. weight570.6286

Representations

Temporary LOTUS idLTS0189159
NameMethyl 2-(acetyloxy)-2-[14-(acetyloxy)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-16-yl]acetate
Canonical SMILESCOC(=O)C(OC(C)=O)C1C(C)(C)C(OC(C)=O)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O
2D SMILESCOC(=O)C(OC(C)=O)C1C(C)(C)C(OC(C)=O)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O
IUPAC namemethyl 2-(acetyloxy)-2-[14-(acetyloxy)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-10-en-16-yl]acetate
InChIInChI=1S/C31H38O10/c1-15(32)39-23(28(36)37-7)24-29(3,4)27(40-16(2)33)19-12-18-20(31(24,6)25(19)35)8-10-30(5)21(18)13-22(34)41-26(30)17-9-11-38-14-17/h9,11,14,19-20,23-24,26-27H,8,10,12-13H2,1-7H3
InChIKeyKCXNWOIFSVEZCW-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  Swietenia  Swietenia macrophylla Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Swietenia  Swietenia macrophylla Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Swietenia  Swietenia macrophylla Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Swietenia  Swietenia aubrevilleana Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Khaya  Khaya senegalensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Swietenia  Swietenia mahagoni Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Swietenia  Swietenia mahagoni Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLimonoids

Molecular Properties

Total atom number79
Heavy atom number41
Bond count45
Number of carbons31
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.03
Alogp2.98
Alogp28.88
Apol 87.9181
Bpol 55.9119
EccentricConnectivityIndexDescriptor 897
FmfDescriptor 0.5366
Fsp3 0.6452
FragmentComplexityDescriptor 5249.1
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber4681
Xlogp 1.637
ZagrebIndex 234
TopoPSA 135.41