Q105219338

[object Object]
Name(2s,3r,4r,5r,6s)-2-methyl-6-{[(2r,3r,4s,5r,6s)-4,5,6-trihydroxy-2-[(1's,2r,2's,4's,5r,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]oxan-3-yl]oxy}oxane-3,4,5-triol
WikidataQ105219338
Mol. formulaC38H60O13
CAS registry number-
Mol. weight724.8767

Representations

Temporary LOTUS idLTS0025955
Name(2s,3r,4r,5r,6s)-2-methyl-6-{[(2r,3r,4s,5r,6s)-4,5,6-trihydroxy-2-[(1's,2r,2's,4's,5r,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]oxan-3-yl]oxy}oxane-3,4,5-triol
Canonical SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)O[C@H]2O[C@@H]2C[C@H](O)CC3=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]4[C@]32C)[C@H](O)[C@H](O)[C@H]1O
2D SMILESCC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OC(O)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C
IUPAC name(2S,3R,4R,5R,6S)-2-methyl-6-{[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-[(1'S,2R,2'S,4'S,5R,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]oxan-3-yl]oxy}oxane-3,4,5-triol
InChIInChI=1S/C38H60O13/c1-16-8-11-38(46-15-16)17(2)26-24(51-38)14-23-21-7-6-19-12-20(39)13-25(37(19,5)22(21)9-10-36(23,26)4)48-35-32(29(42)30(43)33(45)50-35)49-34-31(44)28(41)27(40)18(3)47-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3/t16-,17+,18+,20-,21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37+,38-/m1/s1
InChIKeyQEQNFWCRLQCEPU-FRRUIYBTSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCC12OC3CC4C5CC=C6CCCCC6C5CCC4C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Hyacinthaceae  Ornithogalum  Ornithogalum thyrsoides Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsSpirostane steroids

Molecular Properties

Total atom number111
Heavy atom number51
Bond count58
Number of carbons38
Minimal number of rings8
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1
Alogp0.97
Alogp20.95
Apol 117.3136
Bpol 77.0884
EccentricConnectivityIndexDescriptor 1797
FmfDescriptor 0.7647
Fsp3 0.9474
FragmentComplexityDescriptor 11374.13
PetitjeanNumber 0.4762
LipinskiRuleOf5Failures 3
WienerPathNumber9809
Xlogp 2.573
ZagrebIndex 304
TopoPSA 196.99