Q104991748

[object Object]
Name6-(1-{3a-hydroxy-9a,11a-dimethyl-9-oxo-1h,2h,3h,3bh,4h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-hydroxyethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one
WikidataQ104991748
Mol. formulaC28H38O6
CAS registry number-
Mol. weight470.5988

Representations

Temporary LOTUS idLTS0071395
Name6-(1-{3a-hydroxy-9a,11a-dimethyl-9-oxo-1h,2h,3h,3bh,4h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-hydroxyethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one
Canonical SMILESCC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC=C5C=CCC(=O)C5(C)C4CCC23C)C1
2D SMILESCC1=C(CO)C(=O)OC(C(C)(O)C2CCC3(O)C4CC=C5C=CCC(=O)C5(C)C4CCC23C)C1
IUPAC name6-(1-{3a-hydroxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-1-hydroxyethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one
InChIInChI=1S/C28H38O6/c1-16-14-23(34-24(31)18(16)15-29)27(4,32)21-11-13-28(33)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h5-6,8,19-21,23,29,32-33H,7,9-15H2,1-4H3
InChIKeyDZDCMRGAFABKLR-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=CCC1CC2CCC3C4CC=C5C=CCCC5C4CCC23

Organism taxonomy


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

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

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsErgostane steroids

Molecular Properties

Total atom number72
Heavy atom number34
Bond count38
Number of carbons28
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.39
Alogp2.66
Alogp27.09
Apol 79.4301
Bpol 45.3739
EccentricConnectivityIndexDescriptor 841
FmfDescriptor 0.7059
Fsp3 0.7143
FragmentComplexityDescriptor 4654.06
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 0
WienerPathNumber3113
Xlogp 2.75
ZagrebIndex 202
TopoPSA 104.06