Q105244172

[object Object]
Name15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-15-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-5-en-9-one
WikidataQ105244172
Mol. formulaC28H38O5
CAS registry number-
Mol. weight454.5994

Representations

Temporary LOTUS idLTS0067868
Name15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-15-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-5-en-9-one
Canonical SMILESCC1=C(C)C(=O)OC(C(C)C2(O)CCC3C4C5OC5C5=CCCC(=O)C5(C)C4CCC32C)C1
2D SMILESCC1=C(C)C(=O)OC(C(C)C2(O)CCC3C4C5OC5C5=CCCC(=O)C5(C)C4CCC32C)C1
IUPAC name15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-15-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadec-5-en-9-one
InChIInChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)28(31)12-10-17-22-18(9-11-26(17,28)4)27(5)19(23-24(22)33-23)7-6-8-21(27)29/h7,16-18,20,22-24,31H,6,8-13H2,1-5H3
InChIKeyRRKMTTQICCWOES-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=CCC1CC2CCC3C2CCC4C5C(=CCCC5)C6OC6C43

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Withania  Withania somnifera Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsErgostane steroids

Molecular Properties

Total atom number71
Heavy atom number33
Bond count38
Number of carbons28
Minimal number of rings6
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1.2
Alogp3.92
Alogp215.33
Apol 78.6281
Bpol 47.2899
EccentricConnectivityIndexDescriptor 792
FmfDescriptor 0.7576
Fsp3 0.7857
FragmentComplexityDescriptor 4720.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2841
Xlogp 2.995
ZagrebIndex 204
TopoPSA 76.13