Q105168746

[object Object]
Name2,20-dihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.1¹¹,¹⁴.0¹,⁸.0⁵,¹⁸.0¹¹,¹⁷]icosan-12-one
WikidataQ105168746
Mol. formulaC20H26O5
CAS registry number-
Mol. weight346.4182

Representations

Temporary LOTUS idLTS0044440
Name2,20-dihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.1¹¹,¹⁴.0¹,⁸.0⁵,¹⁸.0¹¹,¹⁷]icosan-12-one
Canonical SMILESC=C1C(=O)C23C4CC5C6(C)CCC(O)C5(C(OC6)O4)C2CCC1C3O
2D SMILESC=C1C(=O)C23C4CC5C6(C)CCC(O)C5(C(OC6)O4)C2CCC1C3O
IUPAC name2,20-dihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.1¹¹,¹⁴.0¹,⁸.0⁵,¹⁸.0¹¹,¹⁷]icosan-12-one
InChIInChI=1S/C20H26O5/c1-9-10-3-4-11-19-12-7-14(20(11,15(9)22)16(10)23)25-17(19)24-8-18(12,2)6-5-13(19)21/h10-14,16-17,21,23H,1,3-8H2,2H3
InChIKeyMOBGVVQDJSDAER-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2CCCC34C1OC(CC23)C56CCC(CCC54)C6

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsKaurane and Phyllocladane diterpenoids

Molecular Properties

Total atom number51
Heavy atom number25
Bond count30
Number of carbons20
Minimal number of rings6
Maximal number of rings28

Molecular Descriptors

NP-likeness score 1.07
Alogp0.69
Alogp20.47
Apol 56.5466
Bpol 33.2134
EccentricConnectivityIndexDescriptor 366
FmfDescriptor 0.8
Fsp3 0.85
FragmentComplexityDescriptor 2536.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1092
Xlogp 0.356
ZagrebIndex 166
TopoPSA 75.99