Q105346743

[object Object]
Name(2s,3s,4r,5r)-2-{[(2r,3r,4s,5r,6r)-4-{[(2s,3r,4r,5r,6r)-5-(acetyloxy)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-{[(2e)-3-(3-methoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate
WikidataQ105346743
Mol. formulaC68H86O39
CAS registry number-
Mol. weight1527.3897

Representations

Temporary LOTUS idLTS0139124
Name(2s,3s,4r,5r)-2-{[(2r,3r,4s,5r,6r)-4-{[(2s,3r,4r,5r,6r)-5-(acetyloxy)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-{[(2e)-3-(3-methoxy-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate
Canonical SMILESCOc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@]3(COC(=O)/C=C/c4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)c3ccccc3)O[C@@H]2COC(C)=O)ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
2D SMILESCOc1cc(C=CC(=O)OC2C(COC(C)=O)OC(OC3(COC(=O)C=Cc4ccc(O)cc4)OC(CO)C(O)C3OC(=O)c3ccccc3)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(COC(C)=O)C(OC(C)=O)C(OC3OC(CO)C(O)C(O)C3O)C2O)ccc1OC1OC(C)C(O)C(O)C1O
IUPAC name(2S,3S,4R,5R)-2-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4R,5R,6R)-5-(acetyloxy)-6-[(acetyloxy)methyl]-3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-[(acetyloxy)methyl]-5-{[(2E)-3-(3-methoxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-5-(hydroxymethyl)-2-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-3-yl benzoate
InChIInChI=1S/C68H86O39/c1-28-45(78)49(82)52(85)63(94-28)96-36-18-13-33(21-37(36)90-5)15-20-44(77)101-57-42(26-92-30(3)73)100-67(107-68(27-93-43(76)19-14-32-11-16-35(75)17-12-32)61(48(81)40(24-71)106-68)105-62(89)34-9-7-6-8-10-34)60(104-65-54(87)51(84)47(80)39(23-70)98-65)59(57)103-66-55(88)58(56(95-31(4)74)41(99-66)25-91-29(2)72)102-64-53(86)50(83)46(79)38(22-69)97-64/h6-21,28,38-42,45-61,63-67,69-71,75,78-88H,22-27H2,1-5H3/b19-14+,20-15+/t28-,38+,39+,40+,41+,42+,45-,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56+,57+,58+,59-,60+,61-,63-,64-,65-,66-,67+,68-/m0/s1
InChIKeyYDHIOVAMAYGAAD-MRGUIZNFSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.c1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Polygalaceae  Polygala  Polygala tenuifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
CarbohydratesSaccharidesPolysaccharides

Molecular Properties

Total atom number193
Heavy atom number107
Bond count115
Number of carbons68
Minimal number of rings9
Maximal number of rings9

Molecular Descriptors

NP-likeness score 1.43
Alogp-2.92
Alogp28.5
Apol 208.3022
Bpol 134.2518
EccentricConnectivityIndexDescriptor 4918
FmfDescriptor 0.6449
Fsp3 0.5882
FragmentComplexityDescriptor 29059.39
PetitjeanNumber 0.4828
LipinskiRuleOf5Failures 4
WienerPathNumber66246
Xlogp -1.666
ZagrebIndex 562
TopoPSA 572.01