Q105188481

[object Object]
Name(1s,2s,3r,5s,6r,8s,11s,14r,17s,20r)-3-hydroxy-6,14-dimethyl-10,16,18-trioxahexacyclo[12.5.1.1⁵,⁸.0¹,¹¹.0²,⁸.0¹⁷,²⁰]henicosane-7,9-dione
WikidataQ105188481
Mol. formulaC20H26O6
CAS registry number-
Mol. weight362.4176

Representations

Temporary LOTUS idLTS0235571
Name(1s,2s,3r,5s,6r,8s,11s,14r,17s,20r)-3-hydroxy-6,14-dimethyl-10,16,18-trioxahexacyclo[12.5.1.1⁵,⁸.0¹,¹¹.0²,⁸.0¹⁷,²⁰]henicosane-7,9-dione
Canonical SMILESC[C@H]1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42
2D SMILESCC1C(=O)C23CC1CC(O)C2C12COC4OCC(C)(CCC1OC3=O)C42
IUPAC name(1S,2S,3R,5S,6R,8S,11S,14R,17S,20R)-3-hydroxy-6,14-dimethyl-10,16,18-trioxahexacyclo[12.5.1.1⁵,⁸.0¹,¹¹.0²,⁸.0¹⁷,²⁰]henicosane-7,9-dione
InChIInChI=1S/C20H26O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)26-12-3-4-18(2)7-24-16-14(18)20(12,13)8-25-16/h9-14,16,21H,3-8H2,1-2H3/t9-,10-,11-,12+,13-,14-,16+,18+,19+,20+/m1/s1
InChIKeyNZVUALWUACRTHS-OBOYEAFNSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2CCC3OCC45CCC(CCC4C63COC1C26)C5

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsSecokaurane diterpenoids

Molecular Properties

Total atom number52
Heavy atom number26
Bond count31
Number of carbons20
Minimal number of rings6
Maximal number of rings25

Molecular Descriptors

NP-likeness score 1.09
Alogp0.45
Alogp20.2
Apol 57.3486
Bpol 36.0874
EccentricConnectivityIndexDescriptor 388
FmfDescriptor 0.8077
Fsp3 0.9
FragmentComplexityDescriptor 2599.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1232
Xlogp 0.766
ZagrebIndex 170
TopoPSA 82.06