Q105010771

[object Object]
Name10-(acetyloxy)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-7-yl acetate
WikidataQ105010771
Mol. formulaC24H34O7
CAS registry number-
Mol. weight434.5235

Representations

Temporary LOTUS idLTS0222988
Name10-(acetyloxy)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-7-yl acetate
Canonical SMILESC=C1C2CCC3C45COC(O)(C(OC(C)=O)C4C(C)(C)CCC5O)C3(C2)C1OC(C)=O
2D SMILESC=C1C2CCC3C45COC(O)(C(OC(C)=O)C4C(C)(C)CCC5O)C3(C2)C1OC(C)=O
IUPAC name10-(acetyloxy)-9,15-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan-7-yl acetate
InChIInChI=1S/C24H34O7/c1-12-15-6-7-16-22-11-29-24(28,23(16,10-15)19(12)30-13(2)25)20(31-14(3)26)18(22)21(4,5)9-8-17(22)27/h15-20,27-28H,1,6-11H2,2-5H3
InChIKeyGLBRPJYMFLHADY-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC23CCCCC3CC1C45CCC(CCC24)C5

Organism taxonomy


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

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

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

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

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

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

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsKaurane and Phyllocladane diterpenoids

Molecular Properties

Total atom number65
Heavy atom number31
Bond count35
Number of carbons24
Minimal number of rings5
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.01
Alogp1.61
Alogp22.58
Apol 70.525
Bpol 44.833
EccentricConnectivityIndexDescriptor 488
FmfDescriptor 0.5806
Fsp3 0.8333
FragmentComplexityDescriptor 3831.07
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber2012
Xlogp 2.681
ZagrebIndex 190
TopoPSA 102.29