Q105213853

[object Object]
Name(1r,3r,4ar,5r,6r,8as)-4a,5-dimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-3-(prop-1-en-2-yl)-octahydronaphthalen-1-yl 3-methylbut-2-enoate
WikidataQ105213853
Mol. formulaC25H36O5
CAS registry number-
Mol. weight416.5513

Representations

Temporary LOTUS idLTS0001451
Name(1r,3r,4ar,5r,6r,8as)-4a,5-dimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-3-(prop-1-en-2-yl)-octahydronaphthalen-1-yl 3-methylbut-2-enoate
Canonical SMILESC=C(C)[C@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)/C(C)=C\C)[C@@H]2C)[C@@H](OC(=O)C=C(C)C)C1=O
2D SMILESC=C(C)C1CC2(C)C(C)C(OC(=O)C(C)=CC)CCC2C(OC(=O)C=C(C)C)C1=O
IUPAC name(1R,3R,4aR,5R,6R,8aS)-4a,5-dimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-3-(prop-1-en-2-yl)-decahydronaphthalen-1-yl 3-methylbut-2-enoate
InChIInChI=1S/C25H36O5/c1-9-16(6)24(28)29-20-11-10-19-23(30-21(26)12-14(2)3)22(27)18(15(4)5)13-25(19,8)17(20)7/h9,12,17-20,23H,4,10-11,13H2,1-3,5-8H3/b16-9-/t17-,18+,19+,20+,23+,25+/m0/s1
InChIKeyPRPHOIJGTAGZKE-QUJQLBJQSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2CCCCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Senecio  Senecio provincialis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsEremophilane sesquiterpenoids

Molecular Properties

Total atom number66
Heavy atom number30
Bond count31
Number of carbons25
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.01
Alogp5.72
Alogp232.71
Apol 72.0145
Bpol 46.0615
EccentricConnectivityIndexDescriptor 623
FmfDescriptor 0.3333
Fsp3 0.64
FragmentComplexityDescriptor 3619.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2370
Xlogp 4.811
ZagrebIndex 154
TopoPSA 69.67