Q104392174

[object Object]
Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (6s)-3,4,5-trihydroxy-6-({[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
WikidataQ104392174
Mol. formulaC38H54O19
CAS registry number-
Mol. weight814.8255

Representations

Temporary LOTUS idLTS0123807
Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (6s)-3,4,5-trihydroxy-6-({[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)OC1OC(CO)C(O)C(O)C1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)OC1O[C@@H](COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
2D SMILESCC(C=CC=C(C)C(=O)OC1OC(CO)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 name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (6S)-3,4,5-trihydroxy-6-({[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/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22?,23?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33?,36?,37?,38?/m0/s1
InChIKeyCZSBHMFVVLYIQQ-SCLZMXDSSA-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

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsApocarotenoids|ApocarotenoidsMiscellaneous apocarotenoids|Carotenoids (C45, Ψ-Ψ)

Molecular Properties

Total atom number111
Heavy atom number57
Bond count59
Number of carbons38
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.86
Alogp-0.98
Alogp20.95
Apol 118.1248
Bpol 72.4452
EccentricConnectivityIndexDescriptor 2993
FmfDescriptor 0.6667
Fsp3 0.5789
FragmentComplexityDescriptor 9577.19
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber20306
Xlogp 0.323
ZagrebIndex 282
TopoPSA 312.05