Q105341544

[object Object]
Name(2s,3r,4s,5s,6r)-2-{[(2r,3r,4s,5s,6r)-5-hydroxy-6-methyl-2-[(1's,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
WikidataQ105341544
Mol. formulaC44H70O17
CAS registry number-
Mol. weight871.0181

Representations

Temporary LOTUS idLTS0136589
Name(2s,3r,4s,5s,6r)-2-{[(2r,3r,4s,5s,6r)-5-hydroxy-6-methyl-2-[(1's,2r,2's,4's,5s,7's,8'r,9's,12's,13'r,14'r,16'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILESC[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
2D SMILESCC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OC(C)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C
IUPAC name(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-methyl-2-[(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy]-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChIInChI=1S/C44H70O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)58-41-38(60-40-36(53)34(51)33(50)28(15-45)57-40)37(31(48)20(3)56-41)59-39-35(52)32(49)26(47)17-54-39/h6,18-20,22-41,45-53H,7-17H2,1-5H3/t18-,19-,20+,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37-,38+,39-,40-,41-,42-,43-,44+/m0/s1
InChIKeyXTGHTMMHUVFPBQ-DXADMYJTSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCC12OC3CC4C5CC=C6CCCCC6C5CCC4C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Liriope  Liriope spicata Wikidata logo
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Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsSpirostane steroids

Molecular Properties

Total atom number131
Heavy atom number61
Bond count69
Number of carbons44
Minimal number of rings9
Maximal number of rings19

Molecular Descriptors

NP-likeness score 1
Alogp-0.43
Alogp20.19
Apol 137.7495
Bpol 91.8525
EccentricConnectivityIndexDescriptor 2282
FmfDescriptor 0.7541
Fsp3 0.9545
FragmentComplexityDescriptor 15661.17
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber15479
Xlogp 1.142
ZagrebIndex 358
TopoPSA 255.91