Q105370739

[object Object]
Name(1s,2r,5s,7r,9s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-ol
WikidataQ105370739
Mol. formulaC29H50O2
CAS registry number-
Mol. weight430.7072

Representations

Temporary LOTUS idLTS0080465
Name(1s,2r,5s,7r,9s,11s,12s,15r,16r)-15-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-ol
Canonical SMILESCC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)C(C)C
2D SMILESCCC(CCC(C)C1CCC2C3CC4OC45CC(O)CCC5(C)C3CCC12C)C(C)C
IUPAC name(1S,2R,5S,7R,9S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-ol
InChIInChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26-29(31-26)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-,28-,29+/m1/s1
InChIKeyZBNPKSZFWFSSQK-RUEXPLNMSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2CC3C4CCCC4CCC3C5CCCCC125

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ericaceae  Rhododendron  Rhododendron formosanum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Saussurea  Saussurea hieracioides Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Saussurea  Saussurea superba Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsStigmastane steroids

Molecular Properties

Total atom number81
Heavy atom number31
Bond count35
Number of carbons29
Minimal number of rings5
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1
Alogp6.93
Alogp248.01
Apol 85.9836
Bpol 56.5763
EccentricConnectivityIndexDescriptor 772
FmfDescriptor 0.5806
Fsp3 1
FragmentComplexityDescriptor 6295.02
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2635
Xlogp 10.672
ZagrebIndex 184
TopoPSA 32.76