Q27260314

[object Object]
NameMethyl dehydroabietate
WikidataQ27260314
Mol. formulaC21H30O2
CAS registry number-
Mol. weight314.4625

Representations

Temporary LOTUS idLTS0080951
NameMethyl dehydroabietate
Canonical SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@H]21
2D SMILESCOC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12
IUPAC namemethyl (1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
InChIInChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-,21-/m1/s1
InChIKeyPGZCJOPTDHWYES-HMXCVIKNSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)CCC3CCCCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Taxaceae  Torreya  Torreya nucifera Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Fungi  Basidiomycota  Polyporaceae  Wolfiporia  Wolfiporia cocos 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Cleonia  Cleonia lusitanica Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Pinus  Pinus sylvestris 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Pinus  Pinus luchuensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Pinus  Pinus densiflora Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Pinaceae  Pinus  Pinus brutia 
Ref:

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsDiterpenoids|DiterpenoidsAbietane diterpenoids|Abeoabietane diterpenoids

Molecular Properties

Total atom number53
Heavy atom number23
Bond count25
Number of carbons21
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.08
Alogp5.62
Alogp231.53
Apol 58.5678
Bpol 35.6702
EccentricConnectivityIndexDescriptor 397
FmfDescriptor 0.6087
Fsp3 0.6667
FragmentComplexityDescriptor 2519.02
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 1
WienerPathNumber1074
Xlogp 6.052
ZagrebIndex 128
TopoPSA 26.3