Q104994508

[object Object]
Name(1r,3as,3bs,5r,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one
WikidataQ104994508
Mol. formulaC29H46O2
CAS registry number-
Mol. weight426.6754

Representations

Temporary LOTUS idLTS0090549
Name(1r,3as,3bs,5r,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one
Canonical SMILESCC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
2D SMILESCCC(C=CC(C)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C
IUPAC name(1R,3aS,3bS,5R,9aR,9bS,11aR)-1-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
InChIInChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1
InChIKeyFFKIQLXJMQUBQZ-IRLJAPRMSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCC3C(CCC4CCCC43)C2CCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Moraceae  Ficus  Ficus conraui Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Simaroubaceae  Ailanthus  Ailanthus altissima Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Magnoliaceae  Magnolia  Magnolia compressa Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Poaceae  Oryza  Oryza sativa 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Acoraceae  Acorus  Acorus calamus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Acanthaceae  Rhinacanthus  Rhinacanthus nasutus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Cymodoceaceae  Cymodocea  Cymodocea nodosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsSteroids|SteroidsStigmastane steroids|Ergostane steroids

Molecular Properties

Total atom number77
Heavy atom number31
Bond count34
Number of carbons29
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.02
Alogp6.63
Alogp244
Apol 83.3165
Bpol 51.2455
EccentricConnectivityIndexDescriptor 748
FmfDescriptor 0.5484
Fsp3 0.8276
FragmentComplexityDescriptor 5470.02
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2646
Xlogp 9.456
ZagrebIndex 174
TopoPSA 37.3