Q105178483

[object Object]
NameMethyl 12-hydroxy-12-(1-hydroxyethyl)-5-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate
WikidataQ105178483
Mol. formulaC21H26N2O5
CAS registry number-
Mol. weight386.4423

Representations

Temporary LOTUS idLTS0027460
NameMethyl 12-hydroxy-12-(1-hydroxyethyl)-5-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate
Canonical SMILESCOC(=O)C1=C2Nc3cc(OC)ccc3C23CCN2CC(O)(C(C)O)C1CC23
2D SMILESCOC(=O)C1=C2Nc3cc(OC)ccc3C23CCN2CC(O)(C(C)O)C1CC23
IUPAC namemethyl 12-hydroxy-12-(1-hydroxyethyl)-5-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate
InChIInChI=1S/C21H26N2O5/c1-11(24)21(26)10-23-7-6-20-13-5-4-12(27-2)8-15(13)22-18(20)17(19(25)28-3)14(21)9-16(20)23/h4-5,8,11,14,16,22,24,26H,6-7,9-10H2,1-3H3
InChIKeyNFIFPWIZYHMYPQ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)NC3=CC4CCN5CCC32C5C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Alstonia  Alstonia lenormandii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Alstonia  Alstonia vitiensis 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Alstonia  Alstonia angustifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|AlkaloidsTryptophan alkaloids|Tryptophan alkaloidsAspidosperma type|Corynanthe type

Molecular Properties

Total atom number54
Heavy atom number28
Bond count32
Number of carbons21
Minimal number of rings5
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1.22
Alogp0.64
Alogp20.41
Apol 60.5066
Bpol 35.8534
EccentricConnectivityIndexDescriptor 517
FmfDescriptor 0.6429
Fsp3 0.5714
FragmentComplexityDescriptor 2608.07
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1658
Xlogp 1.288
ZagrebIndex 168
TopoPSA 91.26