Q105279158

[object Object]
Name(1s,2r,9s,10r,11s,12s)-11,12-dihydroxy-7,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-6-one
WikidataQ105279158
Mol. formulaC15H24N2O3
CAS registry number-
Mol. weight280.3632

Representations

Temporary LOTUS idLTS0225285
Name(1s,2r,9s,10r,11s,12s)-11,12-dihydroxy-7,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-6-one
Canonical SMILESO=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1[C@H](O)[C@@H](O)CCN1C3
2D SMILESO=C1CCCC2C3CC(CN12)C1C(O)C(O)CCN1C3
IUPAC name(1S,2R,9S,10R,11S,12S)-11,12-dihydroxy-7,15-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadecan-6-one
InChIInChI=1S/C15H24N2O3/c18-12-4-5-16-7-9-6-10(14(16)15(12)20)8-17-11(9)2-1-3-13(17)19/h9-12,14-15,18,20H,1-8H2/t9-,10-,11+,12-,14+,15+/m0/s1
InChIKeyUTXHASMILNXHNR-MDFWMIKMSA-N
Deep SMILEScould not be computed
Murcko FrameworkN12CCCCC1C3CN4CCCCC4C(C2)C3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Calpurnia  Calpurnia aurea 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Calpurnia  Calpurnia aurea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsLysine alkaloidsQuinolizidine alkaloids

Molecular Properties

Total atom number44
Heavy atom number20
Bond count23
Number of carbons15
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 0.92
Alogp-0.64
Alogp20.41
Apol 47.009
Bpol 31.155
EccentricConnectivityIndexDescriptor 309
FmfDescriptor 0.85
Fsp3 0.9333
FragmentComplexityDescriptor 1829.05
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber710
Xlogp -0.25
ZagrebIndex 116
TopoPSA 64.01