Q105155172

[object Object]
Name(2s,4as,4br,8as,10as)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid
WikidataQ105155172
Mol. formulaC19H28O4
CAS registry number-
Mol. weight320.4239

Representations

Temporary LOTUS idLTS0215553
Name(2s,4as,4br,8as,10as)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,3,4,4b,5,9,10,10a-octahydrophenanthrene-2-carboxylic acid
Canonical SMILESCC1=C(O)C(=O)C[C@H]2[C@]1(C)CC[C@H]1C[C@@](C)(C(=O)O)CC[C@@]12C
2D SMILESCC1=C(O)C(=O)CC2C1(C)CCC1CC(C)(C(=O)O)CCC12C
IUPAC name(2S,4aS,4bR,8aS,10aS)-7-hydroxy-2,4a,8,8a-tetramethyl-6-oxo-1,2,3,4,4a,4b,5,6,8a,9,10,10a-dodecahydrophenanthrene-2-carboxylic acid
InChIInChI=1S/C19H28O4/c1-11-15(21)13(20)9-14-18(11,3)6-5-12-10-17(2,16(22)23)7-8-19(12,14)4/h12,14,21H,5-10H2,1-4H3,(H,22,23)/t12-,14-,17-,18+,19-/m0/s1
InChIKeyLPHDABIHBXFBNX-KRJMWWHISA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2CCC3CCCCC3C2CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Endospermum  Endospermum diadenum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Dichapetalaceae  Dichapetalum  Dichapetalum gelonioides Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsErythroxylane diterpenoids

Molecular Properties

Total atom number51
Heavy atom number23
Bond count25
Number of carbons19
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.51
Alogp3.11
Alogp29.68
Apol 55.3182
Bpol 32.5258
EccentricConnectivityIndexDescriptor 367
FmfDescriptor 0.6087
Fsp3 0.7895
FragmentComplexityDescriptor 2303.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1030
Xlogp 4.056
ZagrebIndex 134
TopoPSA 74.6