Q104936535

[object Object]
NameMethyl (1r,9r,16r,18r,21s)-6-[(15r,17s,19r)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate
WikidataQ104936535
Mol. formulaC40H48N4O2
CAS registry number-
Mol. weight616.8362

Representations

Temporary LOTUS idLTS0246746
NameMethyl (1r,9r,16r,18r,21s)-6-[(15r,17s,19r)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate
Canonical SMILESCC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@H](c4ccc5c(c4)[C@@]46CCN7CCC[C@]8(CC[C@@]4(N5)[C@H](C(=O)OC)C8)[C@H]76)C1)[C@H]32
2D SMILESCCC12CCCN3CCc4c(n(c5ccccc45)C(c4ccc5c(c4)C46CCN7CCCC8(CCC4(N5)C(C(=O)OC)C8)C76)C1)C32
IUPAC namemethyl (1R,9R,16R,18R,21S)-6-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate
InChIInChI=1S/C40H48N4O2/c1-3-37-13-6-18-42-20-12-27-26-8-4-5-9-31(26)44(33(27)34(37)42)32(24-37)25-10-11-30-28(22-25)39-17-21-43-19-7-14-38(36(39)43)15-16-40(39,41-30)29(23-38)35(45)46-2/h4-5,8-11,22,29,32,34,36,41H,3,6-7,12-21,23-24H2,1-2H3/t29-,32-,34-,36-,37+,38+,39+,40+/m0/s1
InChIKeyBIJHVDNGQCIFEQ-DHNVORSVSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)c3c4n2C(c5ccc6NC78CCC9(CCCN%10CCC7(c6c5)C%109)CC8)CC%11CCCN(CC3)C4%11

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsAspidosperma type

Molecular Properties

Total atom number94
Heavy atom number46
Bond count56
Number of carbons40
Minimal number of rings11
Maximal number of rings53

Molecular Descriptors

NP-likeness score 1
Alogp6.68
Alogp244.56
Apol 108.4101
Bpol 61.9479
EccentricConnectivityIndexDescriptor 1239
FmfDescriptor 0.8696
Fsp3 0.625
FragmentComplexityDescriptor 8746.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber6377
Xlogp 7.377
ZagrebIndex 298
TopoPSA 49.74