Q105122488

[object Object]
Name(1'r,2r,2'r,4'r,5s,7's,8's,9's,12's,13's,16's,18's)-16'-{[(2r,3r,4r,5r,6r)-3,4-dihydroxy-5-{[(2s,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one
WikidataQ105122488
Mol. formulaC50H80O23
CAS registry number-
Mol. weight1049.1584

Representations

Temporary LOTUS idLTS0235315
Name(1'r,2r,2'r,4'r,5s,7's,8's,9's,12's,13's,16's,18's)-16'-{[(2r,3r,4r,5r,6r)-3,4-dihydroxy-5-{[(2s,3r,4s,5r,6r)-5-hydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one
Canonical SMILESC[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C
2D SMILESCC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C
IUPAC name(1'R,2R,2'R,4'R,5S,7'S,8'S,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one
InChIInChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-40(63)37(60)41(30(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)28(14-51)67-46)42(35(58)29(15-52)68-47)71-44-38(61)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3/t19-,20-,21-,22-,23+,24-,25+,26+,27+,28+,29+,30+,32+,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49+,50+/m0/s1
InChIKeyIXUNZKARBRITGN-QQZOJDPCSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCC12OC3CC4C5CCC6CCCCC6C5CCC4C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Diuranthera  Diuranthera major Wikidata logo
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DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Chlorophytum  Chlorophytum malayense Wikidata logo
Ref:
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Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsSpirostane steroids

Molecular Properties

Total atom number153
Heavy atom number73
Bond count82
Number of carbons50
Minimal number of rings10
Maximal number of rings20

Molecular Descriptors

NP-likeness score 1.02
Alogp-2.73
Alogp27.48
Apol 159.7894
Bpol 107.5746
EccentricConnectivityIndexDescriptor 3670
FmfDescriptor 0.726
Fsp3 0.98
FragmentComplexityDescriptor 20988.23
PetitjeanNumber 0.4828
LipinskiRuleOf5Failures 4
WienerPathNumber28785
Xlogp -1.08
ZagrebIndex 422
TopoPSA 352.13