Q105188420

[object Object]
Name(1r,3as,3bs,4s,7s,9ar,9bs,11ar)-1-[(2s,3s,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-diol
WikidataQ105188420
Mol. formulaC29H50O3
CAS registry number-
Mol. weight446.7066

Representations

Temporary LOTUS idLTS0183050
Name(1r,3as,3bs,4s,7s,9ar,9bs,11ar)-1-[(2s,3s,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-diol
Canonical SMILESCC[C@H](C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
2D SMILESCCC(CC(O)C(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C
IUPAC name(1R,3aS,3bS,4S,7S,9aR,9bS,11aR)-1-[(2S,3S,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-4,7-diol
InChIInChI=1S/C29H50O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-27,30-32H,7-15H2,1-6H3/t18-,19+,21-,22+,23-,24-,25-,26+,27-,28-,29+/m0/s1
InChIKeyNZSAHCYFUVNLPX-OPDUCIPESA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCCCC2C3CCC4CCCC4C3C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ligularia  Ligularia dolichobotrys Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsStigmastane steroids

Molecular Properties

Total atom number82
Heavy atom number32
Bond count35
Number of carbons29
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1
Alogp5.88
Alogp234.58
Apol 86.7856
Bpol 54.6603
EccentricConnectivityIndexDescriptor 769
FmfDescriptor 0.5313
Fsp3 0.931
FragmentComplexityDescriptor 6233.03
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2819
Xlogp 7.48
ZagrebIndex 180
TopoPSA 60.69