Q104921154

[object Object]
Name5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecan-2-ol
WikidataQ104921154
Mol. formulaC20H32O2
CAS registry number-
Mol. weight304.4676

Representations

Temporary LOTUS idLTS0125387
Name5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecan-2-ol
Canonical SMILESCC1(CO)CCCC2(C)C1CC(O)C13CC4C(CC21)C4(C)C3
2D SMILESCC1(CO)CCCC2(C)C1CC(O)C13CC4C(CC21)C4(C)C3
IUPAC name5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecan-2-ol
InChIInChI=1S/C20H32O2/c1-17(11-21)5-4-6-18(2)14(17)8-16(22)20-9-13-12(7-15(18)20)19(13,3)10-20/h12-16,21-22H,4-11H2,1-3H3
InChIKeyAYJDZPIYFBFTNU-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC34CC5C(CC23)C5C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Sideritis  Sideritis lotsyi Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Sideritis  Sideritis discolor Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Euphorbiaceae  Croton  Croton gratissimus 
Ref:

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Euphorbiaceae  Croton  Croton gratissimus 
Ref:

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsTrachylobane diterpenoids

Molecular Properties

Total atom number54
Heavy atom number22
Bond count26
Number of carbons20
Minimal number of rings5
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1
Alogp2.81
Alogp27.89
Apol 58.1414
Bpol 34.9826
EccentricConnectivityIndexDescriptor 343
FmfDescriptor 0.7273
Fsp3 1
FragmentComplexityDescriptor 2902.02
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 1
WienerPathNumber841
Xlogp 5.197
ZagrebIndex 146
TopoPSA 40.46