Q105347122

[object Object]
NameMethyl (1r,2s,3r,14s,15s,17s)-15-hydroxy-16,18-dioxo-8,10-dioxa-13,19-diazaoctacyclo[12.8.2.1¹,¹⁵.0²,¹⁹.0³,¹⁴.0³,¹⁷.0⁴,¹².0⁷,¹¹]pentacosa-4(12),5,7(11)-triene-13-carboxylate
WikidataQ105347122
Mol. formulaC23H22N2O7
CAS registry number-
Mol. weight438.4309

Representations

Temporary LOTUS idLTS0128219
NameMethyl (1r,2s,3r,14s,15s,17s)-15-hydroxy-16,18-dioxo-8,10-dioxa-13,19-diazaoctacyclo[12.8.2.1¹,¹⁵.0²,¹⁹.0³,¹⁴.0³,¹⁷.0⁴,¹².0⁷,¹¹]pentacosa-4(12),5,7(11)-triene-13-carboxylate
Canonical SMILESCOC(=O)N1c2c(ccc3c2OCO3)[C@@]23[C@@H]4C(=O)N5CCC[C@]6(CC[C@]12[C@@](O)(C6)C4=O)[C@H]53
2D SMILESCOC(=O)N1c2c(ccc3c2OCO3)C23C4C(=O)N5CCCC6(CCC12C(O)(C6)C4=O)C53
IUPAC namemethyl (1R,2S,3R,14S,15S,17S)-15-hydroxy-16,18-dioxo-8,10-dioxa-13,19-diazaoctacyclo[12.8.2.1¹,¹⁵.0²,¹⁹.0³,¹⁴.0³,¹⁷.0⁴,¹².0⁷,¹¹]pentacosa-4(12),5,7(11)-triene-13-carboxylate
InChIInChI=1S/C23H22N2O7/c1-30-19(28)25-14-11(3-4-12-15(14)32-10-31-12)23-13-16(26)21(29)9-20(6-7-22(21,23)25)5-2-8-24(17(13)27)18(20)23/h3-4,13,18,29H,2,5-10H2,1H3/t13-,18-,20+,21+,22+,23-/m0/s1
InChIKeyYEASPMIDQRXWQF-TXVARBJCSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc3c(NC45CCC67CCCN8CC(CC4C6)C35C87)c2OC1

Organism taxonomy


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

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

Chemical ontology


PathwaySuperclassClass
Alkaloids|AlkaloidsTryptophan alkaloids|Aspidosperma type|

Molecular Properties

Total atom number54
Heavy atom number32
Bond count39
Number of carbons23
Minimal number of rings8
Maximal number of rings66

Molecular Descriptors

NP-likeness score 1.08
Alogp0.33
Alogp20.11
Apol 62.9634
Bpol 36.6326
EccentricConnectivityIndexDescriptor 532
FmfDescriptor 0.7813
Fsp3 0.6087
FragmentComplexityDescriptor 2729.09
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber2041
Xlogp -0.335
ZagrebIndex 216
TopoPSA 105.61