Q104180046

[object Object]
NameMethyl 2-[1-(acetyloxy)-8-(furan-3-yl)-3,15-dihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate
WikidataQ104180046
Mol. formulaC29H36O11
CAS registry number-
Mol. weight560.5907

Representations

Temporary LOTUS idLTS0244932
NameMethyl 2-[1-(acetyloxy)-8-(furan-3-yl)-3,15-dihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate
Canonical SMILESCOC(=O)C(O)C1C2(C)CC3(OC(C)=O)C4C(OC56CC(=O)OC(c7ccoc7)C5(C)CCC(C13C)C46O)C2O
2D SMILESCOC(=O)C(O)C1C2(C)CC3(OC(C)=O)C4C(OC56CC(=O)OC(c7ccoc7)C5(C)CCC(C13C)C46O)C2O
IUPAC namemethyl 2-[1-(acetyloxy)-8-(furan-3-yl)-3,15-dihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate
InChIInChI=1S/C29H36O11/c1-13(30)39-27-12-24(2)19(17(32)23(34)36-5)26(27,4)15-6-8-25(3)22(14-7-9-37-11-14)38-16(31)10-28(25)29(15,35)20(27)18(40-28)21(24)33/h7,9,11,15,17-22,32-33,35H,6,8,10,12H2,1-5H3
InChIKeyNVAICDOAKPCBRQ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)C2OCCC34OC5CC6CC7C(CCC23)C4C5C7C6

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLimonoids

Molecular Properties

Total atom number76
Heavy atom number40
Bond count46
Number of carbons29
Minimal number of rings7
Maximal number of rings40

Molecular Descriptors

NP-likeness score 1.22
Alogp0.07
Alogp20.01
Apol 83.8665
Bpol 51.8095
EccentricConnectivityIndexDescriptor 857
FmfDescriptor 0.6
Fsp3 0.7586
FragmentComplexityDescriptor 5164.11
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber3967
Xlogp 0.604
ZagrebIndex 254
TopoPSA 161.96