Q105005367

[object Object]
Name(6z,9z,17s)-17-hydroxy-n-[2-(5-{[(2s,3s,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,3s,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,3s,4r,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h-indol-3-yl)ethyl]octadeca-6,9-dienimidic acid
WikidataQ105005367
Mol. formulaC46H72N2O18
CAS registry number-
Mol. weight941.0683

Representations

Temporary LOTUS idLTS0042781
Name(6z,9z,17s)-17-hydroxy-n-[2-(5-{[(2s,3s,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,3s,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,3s,4r,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1h-indol-3-yl)ethyl]octadeca-6,9-dienimidic acid
Canonical SMILESC[C@H](O)CCCCCC/C=C\C/C=C\CCCCC(O)=NCCc1c[nH]c2ccc(O[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](CO[C@@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O)cc12
2D SMILESCC(O)CCCCCCC=CCC=CCCCCC(O)=NCCc1c[nH]c2ccc(OC3OC(COC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)cc12
IUPAC name(6Z,9Z,17S)-17-hydroxy-N-[2-(5-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H-indol-3-yl)ethyl]octadeca-6,9-dienimidic acid
InChIInChI=1S/C46H72N2O18/c1-26(50)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-34(51)47-20-19-27-22-48-30-18-17-28(21-29(27)30)63-46-43(60)40(57)37(54)33(66-46)25-62-45-42(59)39(56)36(53)32(65-45)24-61-44-41(58)38(55)35(52)31(23-49)64-44/h2-3,6,8,17-18,21-22,26,31-33,35-46,48-50,52-60H,4-5,7,9-16,19-20,23-25H2,1H3,(H,47,51)/b3-2-,8-6-/t26-,31-,32-,33-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+/m0/s1
InChIKeyGAHUNWOQRNFUAG-AIQAHIEKSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2[nH]ccc2c1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Withania  Withania somnifera Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
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Molecular Properties

Total atom number138
Heavy atom number66
Bond count70
Number of carbons46
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp1.54
Alogp22.36
Apol 145.6051
Bpol 92.1869
EccentricConnectivityIndexDescriptor 4239
FmfDescriptor 0.4848
Fsp3 0.7174
FragmentComplexityDescriptor 15874.2
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber30069
Xlogp 3.389
ZagrebIndex 330
TopoPSA 326.29