Q104664559

[object Object]
Name7-(dimethylamino)-1-{4-[(3z)-1-(2-hydroxyethyl)-2,2-dimethylpyrrolidin-3-ylidene]butan-2-yl}-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-one
WikidataQ104664559
Mol. formulaC33H54N2O2
CAS registry number-
Mol. weight510.7953

Representations

Temporary LOTUS idLTS0237826
Name7-(dimethylamino)-1-{4-[(3z)-1-(2-hydroxyethyl)-2,2-dimethylpyrrolidin-3-ylidene]butan-2-yl}-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-one
Canonical SMILESCC(C/C=C1/CCN(CCO)C1(C)C)C1CCC2C3=CCC4C(=O)C(N(C)C)CCC4(C)C3CCC21C
2D SMILESCC(CC=C1CCN(CCO)C1(C)C)C1CCC2C3=CCC4C(=O)C(N(C)C)CCC4(C)C3CCC21C
IUPAC name7-(dimethylamino)-1-{4-[(3Z)-1-(2-hydroxyethyl)-2,2-dimethylpyrrolidin-3-ylidene]butan-2-yl}-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-6-one
InChIInChI=1S/C33H54N2O2/c1-22(8-9-23-16-19-35(20-21-36)31(23,2)3)25-12-13-26-24-10-11-28-30(37)29(34(6)7)15-18-33(28,5)27(24)14-17-32(25,26)4/h9-10,22,25-29,36H,8,11-21H2,1-7H3/b23-9-
InChIKeyORGOAPZYZYVHON-AQHIEDMUSA-N
Deep SMILEScould not be computed
Murcko FrameworkC(=C1CNCC1)CCC2CCC3C4=CCC5CCCCC5C4CCC32

Organism taxonomy


DomainKingdomPhylumFamilyGenusLink to taxonomyLink to Wikidata
 Eukaryota  Fungi  Basidiomycota  Corticiaceae  Corticium Wikidata logo
Ref:
Wikidata logo

Chemical ontology


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

Molecular Properties

Total atom number91
Heavy atom number37
Bond count41
Number of carbons33
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.01
Alogp5.77
Alogp233.31
Apol 97.8908
Bpol 63.9512
EccentricConnectivityIndexDescriptor 1145
FmfDescriptor 0.6757
Fsp3 0.8485
FragmentComplexityDescriptor 7693.04
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 2
WienerPathNumber4525
Xlogp 6.473
ZagrebIndex 212
TopoPSA 43.78