Q105250981

[object Object]
NameBis[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (2e,4e,6e,8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
WikidataQ105250981
Mol. formulaC44H64O24
CAS registry number-
Mol. weight976.9663

Representations

Temporary LOTUS idLTS0070160
NameBis[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (2e,4e,6e,8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
Canonical SMILESCC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
2D SMILESCC(C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
IUPAC namebis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
InChIInChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,41-,42-,43+,44+/m1/s1
InChIKeySEBIKDIMAPSUBY-LAZFRMSISA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Iridaceae  Crocus  Crocus sativus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Iridaceae  Safran Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsApocarotenoidsMiscellaneous apocarotenoids

Molecular Properties

Total atom number132
Heavy atom number68
Bond count71
Number of carbons44
Minimal number of rings4
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.86
Alogp-2.72
Alogp27.41
Apol 139.3628
Bpol 87.2092
EccentricConnectivityIndexDescriptor 4172
FmfDescriptor 0.6765
Fsp3 0.6364
FragmentComplexityDescriptor 13669.24
PetitjeanNumber 0.4865
LipinskiRuleOf5Failures 4
WienerPathNumber33262
Xlogp -1.214
ZagrebIndex 342
TopoPSA 391.2