Q104400467

[object Object]
NameMethyl (2s)-2-[(1s,2r,5s,6s,10s,12s,13r,15s,16r,18s,19s)-18-(acetyloxy)-6-(furan-3-yl)-15-hydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹³,¹⁸]nonadecan-19-yl]-2-hydroxyacetate
WikidataQ104400467
Mol. formulaC29H34O11
CAS registry number-
Mol. weight558.5748

Representations

Temporary LOTUS idLTS0137598
NameMethyl (2s)-2-[(1s,2r,5s,6s,10s,12s,13r,15s,16r,18s,19s)-18-(acetyloxy)-6-(furan-3-yl)-15-hydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹³,¹⁸]nonadecan-19-yl]-2-hydroxyacetate
Canonical SMILESCOC(=O)[C@@H](O)[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@]45O[C@]35[C@@H]3C(=O)[C@@H](O)[C@]1(C)C[C@]32OC(C)=O
2D SMILESCOC(=O)C(O)C1C2(C)CC3(OC(C)=O)C(C(=O)C2O)C24OC25CC(=O)OC(c2ccoc2)C5(C)CCC4C13C
IUPAC namemethyl (2S)-2-[(1S,2R,5S,6S,10S,12S,13R,15S,16R,18S,19S)-18-(acetyloxy)-6-(furan-3-yl)-15-hydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹³,¹⁸]nonadecan-19-yl]-2-hydroxyacetate
InChIInChI=1S/C29H34O11/c1-13(30)39-27-12-24(2)19(18(33)23(35)36-5)26(27,4)15-6-8-25(3)22(14-7-9-37-11-14)38-16(31)10-28(25)29(15,40-28)20(27)17(32)21(24)34/h7,9,11,15,18-22,33-34H,6,8,10,12H2,1-5H3/t15-,18+,19+,20-,21-,22+,24-,25+,26-,27+,28+,29+/m1/s1
InChIKeyOQWXSIPGIIEHTO-WKUHGQEESA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)C2OCCC34OC54C6CCC7CC6C(C7)C5CCC23

Organism taxonomy


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  Khaya  Khaya senegalensis Wikidata logo
Ref:
Wikidata logo

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

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLimonoids

Molecular Properties

Total atom number74
Heavy atom number40
Bond count46
Number of carbons29
Minimal number of rings7
Maximal number of rings30

Molecular Descriptors

NP-likeness score 1.19
Alogp0.21
Alogp20.04
Apol 82.533
Bpol 50.581
EccentricConnectivityIndexDescriptor 870
FmfDescriptor 0.6
Fsp3 0.7241
FragmentComplexityDescriptor 4840.11
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber4067
Xlogp 0.886
ZagrebIndex 254
TopoPSA 162.1