Q105277187

[object Object]
Name9-hydroxy-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthrene-1-carboxylic acid
WikidataQ105277187
Mol. formulaC17H24O4
CAS registry number-
Mol. weight292.3707

Representations

Temporary LOTUS idLTS0132357
Name9-hydroxy-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2h-phenanthrene-1-carboxylic acid
Canonical SMILESCC1(C(=O)O)CCCC2(C)C3CCC(=O)C=C3C(O)CC12
2D SMILESCC1(C(=O)O)CCCC2(C)C3CCC(=O)C=C3C(O)CC12
IUPAC name9-hydroxy-1,4a-dimethyl-7-oxo-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid
InChIInChI=1S/C17H24O4/c1-16-6-3-7-17(2,15(20)21)14(16)9-13(19)11-8-10(18)4-5-12(11)16/h8,12-14,19H,3-7,9H2,1-2H3,(H,20,21)
InChIKeyUQDRWSKYMXNNHX-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCC3CCCCC3C2CCC1

Organism taxonomy


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

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

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsPodocarpane diterpenoids

Molecular Properties

Total atom number45
Heavy atom number21
Bond count23
Number of carbons17
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.31
Alogp2.12
Alogp24.47
Apol 49.131
Bpol 28.153
EccentricConnectivityIndexDescriptor 301
FmfDescriptor 0.6667
Fsp3 0.7647
FragmentComplexityDescriptor 1789.04
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber778
Xlogp 1.708
ZagrebIndex 120
TopoPSA 74.6