Q104909982

[object Object]
Name(1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19'r)-16',19'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one
WikidataQ104909982
Mol. formulaC27H42O5
CAS registry number-
Mol. weight446.6204

Representations

Temporary LOTUS idLTS0058470
Name(1'r,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,16's,18's,19'r)-16',19'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one
Canonical SMILESC[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2
2D SMILESCC1CCC2(OC1)OC1CC3C4CC(O)C5CC(O)CCC5(C)C4CC(=O)C3(C)C1C2C
IUPAC name(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'R)-16',19'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-10'-one
InChIInChI=1S/C27H42O5/c1-14-5-8-27(31-13-14)15(2)24-22(32-27)11-19-17-10-21(29)20-9-16(28)6-7-25(20,3)18(17)12-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21-,22+,24+,25-,26-,27-/m1/s1
InChIKeyAEDBOXCTQDATMF-FBGJJBNLSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCCC12OC3CC4C5CCC6CCCCC6C5CCC4C3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Allium  Allium obliquum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Allium  Allium obliquum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Amaryllidaceae  Allium  Allium obliquum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsSpirostane steroids

Molecular Properties

Total atom number74
Heavy atom number32
Bond count37
Number of carbons27
Minimal number of rings6
Maximal number of rings16

Molecular Descriptors

NP-likeness score 1.01
Alogp2.57
Alogp26.62
Apol 79.5353
Bpol 50.7047
EccentricConnectivityIndexDescriptor 795
FmfDescriptor 0.7813
Fsp3 0.963
FragmentComplexityDescriptor 5249.05
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 0
WienerPathNumber2582
Xlogp 2.951
ZagrebIndex 198
TopoPSA 75.99