Q105309190

[object Object]
Name(4s,4ar,7s,7as)-7a-hydroxy-2,4,7-trimethyl-hexahydro-1h-cyclopenta[c]pyridin-2-ium-2-olate
WikidataQ105309190
Mol. formulaC11H21NO2
CAS registry number-
Mol. weight199.2904

Representations

Temporary LOTUS idLTS0142766
Name(4s,4ar,7s,7as)-7a-hydroxy-2,4,7-trimethyl-hexahydro-1h-cyclopenta[c]pyridin-2-ium-2-olate
Canonical SMILESC[C@@H]1C[N+](C)([O-])C[C@]2(O)[C@@H](C)CC[C@H]12
2D SMILESCC1C[N+](C)([O-])CC2(O)C(C)CCC12
IUPAC name(4S,4aR,7S,7aS)-7a-hydroxy-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-2-ium-2-olate
InChIInChI=1S/C11H21NO2/c1-8-6-12(3,14)7-11(13)9(2)4-5-10(8)11/h8-10,13H,4-7H2,1-3H3/t8-,9+,10-,11+,12?/m1/s1
InChIKeyWNNYIIINIZJRMW-OGZKGVCFSA-N
Deep SMILEScould not be computed
Murcko FrameworkN1CCC2CCCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Kopsia  Kopsia dasyrachis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number35
Heavy atom number14
Bond count15
Number of carbons11
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.57
Alogp1.18
Alogp21.39
Apol 36.0667
Bpol 25.2353
EccentricConnectivityIndexDescriptor 126
FmfDescriptor 0.6429
Fsp3 1
FragmentComplexityDescriptor 1114.03
PetitjeanNumber 0.4
LipinskiRuleOf5Failures 0
WienerPathNumber253
Xlogp 0.542
ZagrebIndex 80
TopoPSA 43.29