Q105202004

[object Object]
Name(2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5r,6r)-4,5-dihydroxy-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]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
WikidataQ105202004
Mol. formulaC39H62O12
CAS registry number-
Mol. weight722.9039

Representations

Temporary LOTUS idLTS0181241
Name(2s,3r,4r,5r,6s)-2-{[(2r,3r,4s,5r,6r)-4,5-dihydroxy-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]oxan-3-yl]oxy}-6-methyloxane-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]6O[C@@H]6O[C@@H](C)[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(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C
IUPAC name(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-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]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
InChIInChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(40)14-27(38(21,6)24(23)10-11-37(25,28)5)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18-,19-,20+,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+/m0/s1
InChIKeyOWGURJWJHWYCIQ-KJXSMTROSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCC12OC3CC4C5CC=C6CCCCC6C5CCC4C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Dracaena  Dracaena surculosa Wikidata logo
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DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asparagaceae  Beaucarnea  Beaucarnea recurvata Wikidata logo
Ref:
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Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsSpirostane steroids

Molecular Properties

Total atom number113
Heavy atom number51
Bond count58
Number of carbons39
Minimal number of rings8
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1
Alogp1.69
Alogp22.86
Apol 119.6052
Bpol 79.2748
EccentricConnectivityIndexDescriptor 1797
FmfDescriptor 0.7647
Fsp3 0.9487
FragmentComplexityDescriptor 11850.12
PetitjeanNumber 0.4762
LipinskiRuleOf5Failures 3
WienerPathNumber9809
Xlogp 3.139
ZagrebIndex 304
TopoPSA 176.76