Q105188568

[object Object]
NameMethyl 2-[(1s,2s,3r,5r,6r,10s,13s,14r,16s)-3,14-bis(acetyloxy)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-11-en-16-yl]acetate
WikidataQ105188568
Mol. formulaC31H38O10
CAS registry number-
Mol. weight570.6286

Representations

Temporary LOTUS idLTS0075864
NameMethyl 2-[(1s,2s,3r,5r,6r,10s,13s,14r,16s)-3,14-bis(acetyloxy)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-11-en-16-yl]acetate
Canonical SMILESCOC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2C=C3[C@H]([C@H](OC(C)=O)C[C@]4(C)[C@H]3CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O
2D SMILESCOC(=O)CC1C(C)(C)C(OC(C)=O)C2C=C3C4CC(=O)OC(c5ccoc5)C4(C)CC(OC(C)=O)C3C1(C)C2=O
IUPAC namemethyl 2-[(1S,2S,3R,5R,6R,10S,13S,14R,16S)-3,14-bis(acetyloxy)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0²,¹¹.0⁵,¹⁰]heptadec-11-en-16-yl]acetate
InChIInChI=1S/C31H38O10/c1-15(32)39-21-13-30(5)20(11-24(35)41-27(30)17-8-9-38-14-17)18-10-19-26(36)31(6,25(18)21)22(12-23(34)37-7)29(3,4)28(19)40-16(2)33/h8-10,14,19-22,25,27-28H,11-13H2,1-7H3/t19-,20+,21-,22+,25-,27+,28-,30-,31+/m1/s1
InChIKeyOABBIHOSONBHME-FQDANCEYSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)C2OCCC3C4=CC5CCCC(C5)C4CCC23

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  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
Alogp2.23
Alogp24.96
Apol 87.9181
Bpol 55.9119
EccentricConnectivityIndexDescriptor 881
FmfDescriptor 0.5366
Fsp3 0.6452
FragmentComplexityDescriptor 5249.1
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber4601
Xlogp 1.615
ZagrebIndex 234
TopoPSA 135.41