Q105214532

[object Object]
Name(3as,3br,9ar,9bs,11as)-3a-hydroxy-9a,11a-dimethyl-2h,3h,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-1,7-dione
WikidataQ105214532
Mol. formulaC19H24O3
CAS registry number-
Mol. weight300.3928

Representations

Temporary LOTUS idLTS0190217
Name(3as,3br,9ar,9bs,11as)-3a-hydroxy-9a,11a-dimethyl-2h,3h,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-1,7-dione
Canonical SMILESC[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@]1(O)CCC2=O
2D SMILESCC12CCC(=O)C=C1C=CC1C2CCC2(C)C(=O)CCC12O
IUPAC name(3aS,3bR,9aR,9bS,11aS)-3a-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione
InChIInChI=1S/C19H24O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h3-4,11,14-15,22H,5-10H2,1-2H3/t14-,15+,17-,18+,19-/m0/s1
InChIKeyPTBDXTFUXPCGIP-BVRUVYRISA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2C(CCC3CCCC23)C4C1=CCCC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Asclepias  Asclepias curassavica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsAndrostane steroids

Molecular Properties

Total atom number46
Heavy atom number22
Bond count25
Number of carbons19
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.34
Alogp1.84
Alogp23.37
Apol 51.849
Bpol 28.153
EccentricConnectivityIndexDescriptor 364
FmfDescriptor 0.7727
Fsp3 0.6842
FragmentComplexityDescriptor 1939.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber885
Xlogp 1.367
ZagrebIndex 134
TopoPSA 54.37