Q105369086

[object Object]
Name(3as,5as,7s,9as,9br,11as)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol
WikidataQ105369086
Mol. formulaC29H48O
CAS registry number-
Mol. weight412.6919

Representations

Temporary LOTUS idLTS0010652
Name(3as,5as,7s,9as,9br,11as)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol
Canonical SMILESCC[C@H](CC[C@@H](C)C1=CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
2D SMILESCCC(CCC(C)C1=CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)C(C)C
IUPAC name(3aS,5aS,7S,9aS,9bR,11aS)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
InChIInChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11-12,19-23,26-27,30H,7-10,13-18H2,1-6H3/t20-,21-,22+,23+,26+,27+,28+,29-/m1/s1
InChIKeyYZASEYYDJZZZHQ-XXEZFEIISA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2CCC3C(=CCC4CCCCC34)C2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Conium  Conium maculatum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsStigmastane steroids

Molecular Properties

Total atom number78
Heavy atom number30
Bond count33
Number of carbons29
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1
Alogp7.83
Alogp261.37
Apol 83.8481
Bpol 52.4739
EccentricConnectivityIndexDescriptor 725
FmfDescriptor 0.5667
Fsp3 0.8621
FragmentComplexityDescriptor 5691.01
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2463
Xlogp 10.516
ZagrebIndex 168
TopoPSA 20.23