Q105246386

[object Object]
NameMethyl 12-hydroxy-12-(1-hydroxyethyl)-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2,4,6,9-tetraene-10-carboxylate
WikidataQ105246386
Mol. formulaC21H26N2O5
CAS registry number-
Mol. weight386.4423

Representations

Temporary LOTUS idLTS0189861
NameMethyl 12-hydroxy-12-(1-hydroxyethyl)-6-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=C2Nc3c(OC)cccc3C23CCN2CC(O)(C(C)O)C1CC23
2D SMILESCOC(=O)C1=C2Nc3c(OC)cccc3C23CCN2CC(O)(C(C)O)C1CC23
IUPAC namemethyl 12-hydroxy-12-(1-hydroxyethyl)-6-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)10-23-8-7-20-12-5-4-6-14(27-2)17(12)22-18(20)16(19(25)28-3)13(21)9-15(20)23/h4-6,11,13,15,22,24,26H,7-10H2,1-3H3
InChIKeyRVYFIZMUNICAKW-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

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsCorynanthe 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 473
FmfDescriptor 0.6429
Fsp3 0.5714
FragmentComplexityDescriptor 2608.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1618
Xlogp 1.288
ZagrebIndex 168
TopoPSA 91.26