Q82906974

[object Object]
Name6,9-dihydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione
WikidataQ82906974
Mol. formulaC20H28O6
CAS registry number-
Mol. weight364.4335

Representations

Temporary LOTUS idLTS0041920
Name6,9-dihydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione
Canonical SMILESCC1C(=O)C23CC1CCC2C12COC(O)C1C(C)(C)C(O)CC2OC3=O
2D SMILESCC1C(=O)C23CC1CCC2C12COC(O)C1C(C)(C)C(O)CC2OC3=O
IUPAC name6,9-dihydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.0¹,¹³.0⁴,¹².0⁸,¹²]nonadecane-2,18-dione
InChIInChI=1S/C20H28O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h9-14,16,21,23H,4-8H2,1-3H3
InChIKeyXDIFXKVLMXAILB-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2CCCC3OCC45CCC(CCC4C32C1)C5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon trichocarpus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsSecokaurane diterpenoids

Molecular Properties

Total atom number54
Heavy atom number26
Bond count30
Number of carbons20
Minimal number of rings5
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.09
Alogp0.72
Alogp20.51
Apol 58.6822
Bpol 36.3578
EccentricConnectivityIndexDescriptor 402
FmfDescriptor 0.7308
Fsp3 0.9
FragmentComplexityDescriptor 2714.06
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1261
Xlogp 1.302
ZagrebIndex 164
TopoPSA 93.06