Q104956099

[object Object]
Name(1ar,2s,4ar,7s,7as,7bs)-7-hydroxy-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-2-yl 4-methoxybenzoate
WikidataQ104956099
Mol. formulaC23H30O4
CAS registry number-
Mol. weight370.4828

Representations

Temporary LOTUS idLTS0153117
Name(1ar,2s,4ar,7s,7as,7bs)-7-hydroxy-1,1,7-trimethyl-4-methylidene-octahydrocyclopropa[e]azulen-2-yl 4-methoxybenzoate
Canonical SMILESC=C1C[C@H](OC(=O)c2ccc(OC)cc2)[C@@H]2[C@@H]([C@@H]3[C@H]1CC[C@]3(C)O)C2(C)C
2D SMILESC=C1CC(OC(=O)c2ccc(OC)cc2)C2C(C3C1CCC3(C)O)C2(C)C
IUPAC name(1aR,2S,4aR,7S,7aS,7bS)-7-hydroxy-1,1,7-trimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulen-2-yl 4-methoxybenzoate
InChIInChI=1S/C23H30O4/c1-13-12-17(27-21(24)14-6-8-15(26-5)9-7-14)19-20(22(19,2)3)18-16(13)10-11-23(18,4)25/h6-9,16-20,25H,1,10-12H2,2-5H3/t16-,17-,18-,19+,20+,23-/m0/s1
InChIKeyCEVKCBWYLBDENS-ZCNRLAFRSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(Cc1ccccc1)C2CCC3CCCC3C4CC24

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Parthenium  Parthenium argentatum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsAromadendrane sesquiterpenoids

Molecular Properties

Total atom number57
Heavy atom number27
Bond count30
Number of carbons23
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.25
Alogp3.86
Alogp214.93
Apol 63.6918
Bpol 37.5862
EccentricConnectivityIndexDescriptor 605
FmfDescriptor 0.7037
Fsp3 0.6087
FragmentComplexityDescriptor 2898.04
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1799
Xlogp 4.444
ZagrebIndex 156
TopoPSA 55.76