Q105253054

[object Object]
Name20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate
WikidataQ105253054
Mol. formulaC33H44O11
CAS registry number-
Mol. weight616.6971

Representations

Temporary LOTUS idLTS0055379
Name20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate
Canonical SMILESCCC(C)C(=O)OC1OCC23C(O)CC(OC(C)=O)C1(C)C2CC(O)C1(C)C2C(=O)CC(c4ccoc4)C2(C)C(O)C(=O)C13
2D SMILESCCC(C)C(=O)OC1OCC23C(O)CC(OC(C)=O)C1(C)C2CC(O)C1(C)C2C(=O)CC(c4ccoc4)C2(C)C(O)C(=O)C13
IUPAC name20-(acetyloxy)-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate
InChIInChI=1S/C33H44O11/c1-7-15(2)28(40)44-29-31(5)20-11-21(36)32(6)25-19(35)10-18(17-8-9-41-13-17)30(25,4)27(39)24(38)26(32)33(20,14-42-29)22(37)12-23(31)43-16(3)34/h8-9,13,15,18,20-23,25-27,29,36-37,39H,7,10-12,14H2,1-6H3
InChIKeySHLVVCZKGYIGEH-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)C2CCC3C2CCC4C3CCC5C6COCC54CCC6

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Melia  Melia azedarach Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsLimonoids

Molecular Properties

Total atom number88
Heavy atom number44
Bond count49
Number of carbons33
Minimal number of rings6
Maximal number of rings16

Molecular Descriptors

NP-likeness score 1.03
Alogp0.79
Alogp20.62
Apol 96.2409
Bpol 59.5971
EccentricConnectivityIndexDescriptor 1133
FmfDescriptor 0.5682
Fsp3 0.7576
FragmentComplexityDescriptor 6757.11
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber5685
Xlogp 1.102
ZagrebIndex 260
TopoPSA 169.8