Q105224719

[object Object]
Name4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19,20-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylbutanoate
WikidataQ105224719
Mol. formulaC35H46O13
CAS registry number-
Mol. weight674.7333

Representations

Temporary LOTUS idLTS0184447
Name4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19,20-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylbutanoate
Canonical SMILESCCC(C)C(=O)OC1OCC23C(O)C(O)C(OC(C)=O)C1(C)C2CC(O)C1(C)C3C(=O)C(OC(C)=O)C2(C)C(c3ccoc3)CC3OC321
2D SMILESCCC(C)C(=O)OC1OCC23C(O)C(O)C(OC(C)=O)C1(C)C2CC(O)C1(C)C3C(=O)C(OC(C)=O)C2(C)C(c3ccoc3)CC3OC321
IUPAC name4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19,20-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0⁸,¹⁰]henicosan-16-yl 2-methylbutanoate
InChIInChI=1S/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)26(41)24(40)27(31)45-16(3)36)23(39)28(46-17(4)37)32(6)19(18-9-10-43-13-18)11-22-35(32,33)48-22/h9-10,13,15,19-22,24-28,30,38,40-41H,8,11-12,14H2,1-7H3
InChIKeyQNXRBOOJZMYITN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)C2CC3OC34C2CCC5C4CCC6C7COCC65CCC7

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 number94
Heavy atom number48
Bond count54
Number of carbons35
Minimal number of rings7
Maximal number of rings22

Molecular Descriptors

NP-likeness score 1.02
Alogp0.8
Alogp20.64
Apol 102.6985
Bpol 65.6155
EccentricConnectivityIndexDescriptor 1255
FmfDescriptor 0.5417
Fsp3 0.7714
FragmentComplexityDescriptor 7744.13
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber6929
Xlogp 1.333
ZagrebIndex 290
TopoPSA 191.56