Q105246191

[object Object]
Name(2s,3s,4r,8r,9s,11r,12r)-11-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid
WikidataQ105246191
Mol. formulaC20H28O5
CAS registry number-
Mol. weight348.4341

Representations

Temporary LOTUS idLTS0128584
Name(2s,3s,4r,8r,9s,11r,12r)-11-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid
Canonical SMILESC=C1CC23C[C@H]1[C@H](O)C[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
2D SMILESC=C1CC23CC1C(O)CC2C1(C)CCCC(C)(C(=O)O)C1C3C(=O)O
IUPAC name(2S,3S,4R,8R,9S,11R,12R)-11-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid
InChIInChI=1S/C20H28O5/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12-,13+,14-,15+,18-,19-,20?/m1/s1
InChIKeyRVQCZHZIMZMGAD-FDZAXCLASA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CC34CCC(CCC23)C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Dicksoniaceae  Dicksonia  Dicksonia antarctica Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Brassicaceae  Matthiola  Matthiola incana Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Hyacinthaceae  Ornithogalum  Ornithogalum thyrsoides Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Brassicaceae  Raphanus  Raphanus sativus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsGibberellins

Molecular Properties

Total atom number53
Heavy atom number25
Bond count28
Number of carbons20
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.48
Alogp2.28
Alogp25.22
Apol 57.8802
Bpol 32.5258
EccentricConnectivityIndexDescriptor 346
FmfDescriptor 0.6
Fsp3 0.8
FragmentComplexityDescriptor 2536.05
PetitjeanNumber 0.375
LipinskiRuleOf5Failures 0
WienerPathNumber1143
Xlogp 2.394
ZagrebIndex 152
TopoPSA 94.83