Q105160293

[object Object]
Name(1s,2s,5s,6r,8s,11s)-5-[(dimethylamino)methyl]-11-isopropyl-6-methyl-9-oxatricyclo[6.2.1.0²,⁶]undecane-7,10-dione
WikidataQ105160293
Mol. formulaC17H27NO3
CAS registry number-
Mol. weight293.4018

Representations

Temporary LOTUS idLTS0182149
Name(1s,2s,5s,6r,8s,11s)-5-[(dimethylamino)methyl]-11-isopropyl-6-methyl-9-oxatricyclo[6.2.1.0²,⁶]undecane-7,10-dione
Canonical SMILESCC(C)[C@@H]1[C@@H]2OC(=O)[C@H]1[C@@H]1CC[C@H](CN(C)C)[C@]1(C)C2=O
2D SMILESCC(C)C1C2OC(=O)C1C1CCC(CN(C)C)C1(C)C2=O
IUPAC name(1S,2S,5S,6R,8S,11S)-5-[(dimethylamino)methyl]-6-methyl-11-(propan-2-yl)-9-oxatricyclo[6.2.1.0²,⁶]undecane-7,10-dione
InChIInChI=1S/C17H27NO3/c1-9(2)12-13-11-7-6-10(8-18(4)5)17(11,3)15(19)14(12)21-16(13)20/h9-14H,6-8H2,1-5H3/t10-,11+,12+,13+,14+,17+/m1/s1
InChIKeyMAEQVSBPCIMMJF-UFRCXNNCSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2CC1CC3CCCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Orchidaceae  Dendrobium  Dendrobium findlayanum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|AlkaloidsPseudoalkaloids (transamidation)|PseudoalkaloidsPicrotoxane sesquiterpenoids|Picrotoxane sesquiterpenoids

Molecular Properties

Total atom number48
Heavy atom number21
Bond count23
Number of carbons17
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.03
Alogp2.28
Alogp25.18
Apol 51.4294
Bpol 35.3286
EccentricConnectivityIndexDescriptor 300
FmfDescriptor 0.5238
Fsp3 0.8824
FragmentComplexityDescriptor 2080.04
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber793
Xlogp 1.938
ZagrebIndex 120
TopoPSA 46.61