Q105216693

[object Object]
Name19,20-bis(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.0¹,¹³.0²,¹⁰.0⁵,⁹]icosan-15-yl 2-methylbutanoate
WikidataQ105216693
Mol. formulaC35H46O12
CAS registry number-
Mol. weight658.7339

Representations

Temporary LOTUS idLTS0168031
Name19,20-bis(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-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)C(OC(C)=O)C(OC(C)=O)C1(C)C2CC(O)C1(C)C2C(=O)CC(c4ccoc4)C2(C)CC(=O)C13
2D SMILESCCC(C)C(=O)OC1OCC23C(O)C(OC(C)=O)C(OC(C)=O)C1(C)C2CC(O)C1(C)C2C(=O)CC(c4ccoc4)C2(C)CC(=O)C13
IUPAC name19,20-bis(acetyloxy)-6-(furan-3-yl)-11,18-dihydroxy-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/C35H46O12/c1-8-16(2)30(42)47-31-33(6)23-12-24(40)34(7)26-21(38)11-20(19-9-10-43-14-19)32(26,5)13-22(39)27(34)35(23,15-44-31)28(41)25(45-17(3)36)29(33)46-18(4)37/h9-10,14,16,20,23-29,31,40-41H,8,11-13,15H2,1-7H3
InChIKeyPYOXOZWYWKTZHH-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

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

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 number93
Heavy atom number47
Bond count52
Number of carbons35
Minimal number of rings6
Maximal number of rings16

Molecular Descriptors

NP-likeness score 1.03
Alogp1.14
Alogp21.3
Apol 101.8965
Bpol 64.6575
EccentricConnectivityIndexDescriptor 1204
FmfDescriptor 0.5319
Fsp3 0.7429
FragmentComplexityDescriptor 7442.12
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber6672
Xlogp 1.358
ZagrebIndex 274
TopoPSA 175.87