Q105179278

[object Object]
Name(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,16's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-5,16'-diol
WikidataQ105179278
Mol. formulaC27H42O4
CAS registry number-
Mol. weight430.621

Representations

Temporary LOTUS idLTS0048057
Name(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,16's)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-5,16'-diol
Canonical SMILESC[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(O)CO2
2D SMILESCC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC32C)OC12CCC(C)(O)CO2
IUPAC name(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-5,16'-diol
InChIInChI=1S/C27H42O4/c1-16-23-22(31-27(16)12-11-24(2,29)15-30-27)14-21-19-6-5-17-13-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1
InChIKeyNHBDEADLHQSGDF-OONCHKKTSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCC12OC3CC4C5CC=C6CCCCC6C5CCC4C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum myriacanthum Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum aculeatissimum Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum mammosum Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum viarum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Vestia  Vestia lycioides Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Vestia  Vestia foetida Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsSpirostane steroids

Molecular Properties

Total atom number73
Heavy atom number31
Bond count36
Number of carbons27
Minimal number of rings6
Maximal number of rings16

Molecular Descriptors

NP-likeness score 1.21
Alogp3.55
Alogp212.62
Apol 78.7333
Bpol 49.7467
EccentricConnectivityIndexDescriptor 784
FmfDescriptor 0.8065
Fsp3 0.9259
FragmentComplexityDescriptor 5154.04
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2487
Xlogp 5.131
ZagrebIndex 194
TopoPSA 58.92