Q105250042

[object Object]
Name3,3,7,9-tetramethyl-6-[(3-methylbutanoyl)oxy]-11-oxotricyclo[5.4.0.0²,⁸]undec-9-en-4-yl 2-methylbut-2-enoate
WikidataQ105250042
Mol. formulaC25H36O5
CAS registry number-
Mol. weight416.5513

Representations

Temporary LOTUS idLTS0206569
Name3,3,7,9-tetramethyl-6-[(3-methylbutanoyl)oxy]-11-oxotricyclo[5.4.0.0²,⁸]undec-9-en-4-yl 2-methylbut-2-enoate
Canonical SMILESCC=C(C)C(=O)OC1CC(OC(=O)CC(C)C)C2(C)C3C(=O)C=C(C)C2C3C1(C)C
2D SMILESCC=C(C)C(=O)OC1CC(OC(=O)CC(C)C)C2(C)C3C(=O)C=C(C)C2C3C1(C)C
IUPAC name3,3,7,9-tetramethyl-6-[(3-methylbutanoyl)oxy]-11-oxotricyclo[5.4.0.0²,⁸]undec-9-en-4-yl 2-methylbut-2-enoate
InChIInChI=1S/C25H36O5/c1-9-14(4)23(28)30-17-12-18(29-19(27)10-13(2)3)25(8)20-15(5)11-16(26)21(25)22(20)24(17,6)7/h9,11,13,17-18,20-22H,10,12H2,1-8H3
InChIKeySCDIIKOGQOUENK-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2C3CCCCC2C3C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Stevia  Stevia salicifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsLongipinane sesquiterpenoids

Molecular Properties

Total atom number66
Heavy atom number30
Bond count32
Number of carbons25
Minimal number of rings3
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.01
Alogp4.54
Alogp220.65
Apol 72.0145
Bpol 46.0615
EccentricConnectivityIndexDescriptor 569
FmfDescriptor 0.3667
Fsp3 0.72
FragmentComplexityDescriptor 3754.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2192
Xlogp 4.349
ZagrebIndex 166
TopoPSA 69.67