Q105121490

[object Object]
Name(2r,3r,4s,5s,6r)-2-[(2r)-4-[(1r,2s,4s,6s,7s,8r,9s,12s,13s,15r,16r,18s)-16-{[(2r,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
WikidataQ105121490
Mol. formulaC46H78O19
CAS registry number-
Mol. weight935.1019

Representations

Temporary LOTUS idLTS0113362
Name(2r,3r,4s,5s,6r)-2-[(2r)-4-[(1r,2s,4s,6s,7s,8r,9s,12s,13s,15r,16r,18s)-16-{[(2r,3r,4s,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILESCO[C@@]1(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
2D SMILESCOC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C
IUPAC name(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,15R,16R,18S)-16-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-15-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChIInChI=1S/C46H78O19/c1-19(18-59-41-38(56)36(54)33(51)29(16-47)62-41)9-12-46(58-6)20(2)31-28(65-46)14-25-23-8-7-22-13-27(26(49)15-45(22,5)24(23)10-11-44(25,31)4)61-43-40(37(55)34(52)30(17-48)63-43)64-42-39(57)35(53)32(50)21(3)60-42/h19-43,47-57H,7-18H2,1-6H3/t19-,20+,21+,22+,23-,24+,25+,26-,27-,28+,29-,30-,31+,32+,33-,34+,35-,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+,46+/m1/s1
InChIKeyIWCHFVSWODZHFO-MOYLEXKYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2C1CC3C2CCC4C5CCCCC5CCC43

Organism taxonomy


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
TerpenoidsSteroidsFurostane steroids

Molecular Properties

Total atom number143
Heavy atom number65
Bond count72
Number of carbons46
Minimal number of rings8
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1
Alogp-0.79
Alogp20.63
Apol 148.2079
Bpol 100.5981
EccentricConnectivityIndexDescriptor 3141
FmfDescriptor 0.6923
Fsp3 1
FragmentComplexityDescriptor 18340.19
PetitjeanNumber 0.4828
LipinskiRuleOf5Failures 4
WienerPathNumber22559
Xlogp 2.516
ZagrebIndex 370
TopoPSA 296.37