Q105141171

[object Object]
Name(2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13's,15'r,16'r,18's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-15'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
WikidataQ105141171
Mol. formulaC39H64O13
CAS registry number-
Mol. weight740.9192

Representations

Temporary LOTUS idLTS0195288
Name(2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13's,15'r,16'r,18's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-15'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Canonical SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2C[C@@H]3CC[C@@H]4[C@H](CC[C@@]5(C)[C@H]4C[C@@H]4O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]45)[C@@]3(C)C[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
2D SMILESCC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C
IUPAC name(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-15'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
InChIInChI=1S/C39H64O13/c1-17-8-11-39(47-16-17)18(2)28-26(52-39)13-23-21-7-6-20-12-25(24(41)14-38(20,5)22(21)9-10-37(23,28)4)49-36-34(32(45)30(43)27(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h17-36,40-46H,6-16H2,1-5H3/t17-,18+,19+,20+,21-,22+,23+,24-,25-,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1
InChIKeyKHIZMXXBPIYCQP-CLBBDDOLSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCC12OC3CC4C5CCC6CCCCC6C5CCC4C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Allium  Allium tuberosum Wikidata logo
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DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Hosta  Hosta longipes Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Hosta  Hosta sieboldii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsSpirostane steroids

Molecular Properties

Total atom number116
Heavy atom number52
Bond count59
Number of carbons39
Minimal number of rings8
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1
Alogp1.31
Alogp21.72
Apol 121.7408
Bpol 81.4612
EccentricConnectivityIndexDescriptor 2027
FmfDescriptor 0.75
Fsp3 1
FragmentComplexityDescriptor 12477.13
PetitjeanNumber 0.4783
LipinskiRuleOf5Failures 3
WienerPathNumber11161
Xlogp 4.123
ZagrebIndex 308
TopoPSA 196.99