Q105119062

[object Object]
Name9a,11a-dimethyl-1-[1-(5-methylpiperidin-2-yl)ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,7-diol
WikidataQ105119062
Mol. formulaC27H45NO2
CAS registry number-
Mol. weight415.6527

Representations

Temporary LOTUS idLTS0029860
Name9a,11a-dimethyl-1-[1-(5-methylpiperidin-2-yl)ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,7-diol
Canonical SMILESCC1CCC(C(C)C2C(O)CC3C4CC=C5CC(O)CCC5(C)C4CCC32C)NC1
2D SMILESCC1CCC(C(C)C2C(O)CC3C4CC=C5CC(O)CCC5(C)C4CCC32C)NC1
IUPAC name9a,11a-dimethyl-1-[1-(5-methylpiperidin-2-yl)ethyl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-2,7-diol
InChIInChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3
InChIKeyIRRHFODGOMSPEE-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCCCC2C3CCC4C(CCC4C3C1)CC5NCCCC5

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Melanthiaceae  Veratrum  Veratrum grandiflorum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum pseudocapsicum Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum capsicastrum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum donianum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Alkaloids|AlkaloidsPseudoalkaloids (transamidation)|PseudoalkaloidsSteroidal alkaloids|Steroidal alkaloids

Molecular Properties

Total atom number75
Heavy atom number30
Bond count34
Number of carbons27
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1
Alogp4.38
Alogp219.18
Apol 80.2297
Bpol 49.8543
EccentricConnectivityIndexDescriptor 734
FmfDescriptor 0.8
Fsp3 0.9259
FragmentComplexityDescriptor 5371.03
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2290
Xlogp 5.405
ZagrebIndex 176
TopoPSA 52.49