Q105130427

[object Object]
Name(1r,2r,5r,8r,9s,10r,11r,14r)-14-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
WikidataQ105130427
Mol. formulaC19H24O5
CAS registry number-
Mol. weight332.3916

Representations

Temporary LOTUS idLTS0129490
Name(1r,2r,5r,8r,9s,10r,11r,14r)-14-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
Canonical SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O)[C@H]2[C@@H]3C(=O)O
2D SMILESC=C1CC23CC1CCC2C12OC(=O)C(C)(CCC1O)C2C3C(=O)O
IUPAC name(1R,2R,5R,8R,9S,10R,11R,14R)-14-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
InChIInChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-12(20)5-6-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19+/m1/s1
InChIKeyJKQCGVABHHQYKQ-YZVDRFENSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2CCCC13C2CC45CCC(CCC43)C5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Prunus  Prunus persica 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  Rosaceae  Eriobotrya  Eriobotrya japonica Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Anemiaceae  Anemia  Anemia mexicana Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsGibberellins

Molecular Properties

Total atom number48
Heavy atom number24
Bond count28
Number of carbons19
Minimal number of rings5
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.4
Alogp1.81
Alogp23.27
Apol 53.453
Bpol 30.069
EccentricConnectivityIndexDescriptor 327
FmfDescriptor 0.7083
Fsp3 0.7895
FragmentComplexityDescriptor 2152.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber993
Xlogp 1.909
ZagrebIndex 154
TopoPSA 83.83