Q105200384

[object Object]
Name6-(1-{1,5,5a-trihydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydropyran-2-one
WikidataQ105200384
Mol. formulaC28H40O7
CAS registry number-
Mol. weight488.6141

Representations

Temporary LOTUS idLTS0256902
Name6-(1-{1,5,5a-trihydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydropyran-2-one
Canonical SMILESCC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3C4CC(O)C5(O)CC=CC(=O)C5(C)C4CCC32C)C1
2D SMILESCC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3C4CC(O)C5(O)CC=CC(=O)C5(C)C4CCC32C)C1
IUPAC name6-(1-{1,5,5a-trihydroxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one
InChIInChI=1S/C28H40O7/c1-15-13-22(35-23(31)16(15)2)26(5,32)28(34)12-9-18-17-14-21(30)27(33)10-6-7-20(29)25(27,4)19(17)8-11-24(18,28)3/h6-7,17-19,21-22,30,32-34H,8-14H2,1-5H3
InChIKeyOUSBISXHLUJMEI-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=CCC1CC2CCC3C2CCC4C5CC=CCC5CCC43

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 number75
Heavy atom number35
Bond count39
Number of carbons28
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.56
Alogp2.51
Alogp26.31
Apol 81.5657
Bpol 47.5603
EccentricConnectivityIndexDescriptor 816
FmfDescriptor 0.6857
Fsp3 0.7857
FragmentComplexityDescriptor 5051.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber3254
Xlogp 1.684
ZagrebIndex 212
TopoPSA 124.29