Q105165730

[object Object]
Name(1s,2s,5s,8r,9s,17r)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.1²,⁵.0²,⁸.0¹⁰,¹⁴]heptadec-10(14)-ene-3,11-dione
WikidataQ105165730
Mol. formulaC20H24O4
CAS registry number-
Mol. weight328.4029

Representations

Temporary LOTUS idLTS0233733
Name(1s,2s,5s,8r,9s,17r)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.1²,⁵.0²,⁸.0¹⁰,¹⁴]heptadec-10(14)-ene-3,11-dione
Canonical SMILESC=C1C(=O)[C@@]23[C@@H]4CC5=C(C(=O)CC5(C)C)[C@@](C)(O4)[C@@H]2CC[C@@H]1[C@H]3O
2D SMILESC=C1C(=O)C23C4CC5=C(C(=O)CC5(C)C)C(C)(O4)C2CCC1C3O
IUPAC name(1S,2S,5S,8R,9S,17R)-17-hydroxy-9,13,13-trimethyl-4-methylidene-16-oxapentacyclo[7.6.1.1²,⁵.0²,⁸.0¹⁰,¹⁴]heptadec-10(14)-ene-3,11-dione
InChIInChI=1S/C20H24O4/c1-9-10-5-6-13-19(4)15-11(18(2,3)8-12(15)21)7-14(24-19)20(13,16(9)22)17(10)23/h10,13-14,17,23H,1,5-8H2,2-4H3/t10-,13-,14-,17+,19-,20-/m0/s1
InChIKeyMJXXHOYVYOQSOU-KTGBWCAVSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2C3=C(CCC3)CC1C45CCC(CCC24)C5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Croton  Croton kongensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Croton  Croton kongensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsKaurane and Phyllocladane diterpenoids

Molecular Properties

Total atom number48
Heavy atom number24
Bond count28
Number of carbons20
Minimal number of rings5
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.25
Alogp1.31
Alogp21.72
Apol 54.411
Bpol 30.069
EccentricConnectivityIndexDescriptor 347
FmfDescriptor 0.7083
Fsp3 0.7
FragmentComplexityDescriptor 2152.04
PetitjeanNumber 0.375
LipinskiRuleOf5Failures 0
WienerPathNumber1020
Xlogp -0.194
ZagrebIndex 156
TopoPSA 63.6