Q105225513

[object Object]
Name(1s,3as,3br,5as,7r,9as,9bs,11as)-7-hydroxy-1-[(1s)-1-hydroxyethyl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-one
WikidataQ105225513
Mol. formulaC21H34O3
CAS registry number-
Mol. weight334.4937

Representations

Temporary LOTUS idLTS0275228
Name(1s,3as,3br,5as,7r,9as,9bs,11as)-7-hydroxy-1-[(1s)-1-hydroxyethyl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-one
Canonical SMILESC[C@H](O)[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
2D SMILESCC(O)C1C(=O)CC2C3CCC4CC(O)CCC4(C)C3CCC21C
IUPAC name(1S,3aS,3bR,5aS,7R,9aS,9bS,11aS)-7-hydroxy-1-[(1S)-1-hydroxyethyl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-2-one
InChIInChI=1S/C21H34O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h12-17,19,22-23H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,19-,20-,21-/m0/s1
InChIKeyQPNLPESJLAHENE-RUCGQKPFSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC3C4CCCC4CCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Melia  Melia azedarach Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsPregnane steroids

Molecular Properties

Total atom number58
Heavy atom number24
Bond count27
Number of carbons21
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.02
Alogp2.78
Alogp27.71
Apol 62.037
Bpol 38.127
EccentricConnectivityIndexDescriptor 435
FmfDescriptor 0.7083
Fsp3 0.9524
FragmentComplexityDescriptor 3169.03
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1169
Xlogp 4.97
ZagrebIndex 142
TopoPSA 57.53