Q105178686

[object Object]
Name7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-2-ol
WikidataQ105178686
Mol. formulaC20H32O2
CAS registry number-
Mol. weight304.4676

Representations

Temporary LOTUS idLTS0224416
Name7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2h-phenanthren-2-ol
Canonical SMILESC=CC1(C)CCC2C(=CCC3C(C)(CO)C(O)CCC23C)C1
2D SMILESC=CC1(C)CCC2C(=CCC3C(C)(CO)C(O)CCC23C)C1
IUPAC name7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-2-ol
InChIInChI=1S/C20H32O2/c1-5-18(2)10-8-15-14(12-18)6-7-16-19(15,3)11-9-17(22)20(16,4)13-21/h5-6,15-17,21-22H,1,7-13H2,2-4H3
InChIKeyNFUDIHFRVVFXHZ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCCCC2C3CCCCC3C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Aeollanthus  Aeollanthus rydingianus Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Euphorbiaceae  Croton  Croton gratissimus 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Cupressaceae  Juniperus  Juniperus thurifera Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsPimarane and Isopimarane diterpenoids

Molecular Properties

Total atom number54
Heavy atom number22
Bond count24
Number of carbons20
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp3.57
Alogp212.75
Apol 58.1414
Bpol 34.9826
EccentricConnectivityIndexDescriptor 352
FmfDescriptor 0.6364
Fsp3 0.8
FragmentComplexityDescriptor 2674.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber924
Xlogp 5.6
ZagrebIndex 126
TopoPSA 40.46