(4aS)-4a-(2-Dimethylaminoethyl)-5-hydroxy-3,6-dimethoxyphenanthren-2-one

Formula:C20H23NO4 CAS:100009-92-5

PropertyValue
Casrn100009-92-5
MolName(4aS)-4a-(2-Dimethylaminoethyl)-5-hydroxy-3,6-dimethoxyphenanthren-2-one
MolecularFormulaC20H23NO4
SmilesCN(C)CC[C@](C=C1OC)(C(C=Cc2ccc3OC)=CC1=O)c2c3O
InChIInChI=1S/C20H23NO4/c1-21(2)10-9-20-12-17(25-4)15(22)11-14(20)7-5-13-6-8-16(24-3)19(23)18(13)20/h5-8,11-12,23H,9-10H2,1-4H3/t20-/m0/s1
InChIKPALPXQDXPRFGCV-FQEVSTJZSA-N
CanonicalSyTyLFya674c84886141c04
TotalMolweight341.406
Molweight341.406
MonoisotopicMass341.162709
CLogP1.9357
CLogS-2.62
H Acceptors5
H Donors1
TotalSurfaceArea263.55
Relative PSA0.18854
PolarSurfaceArea59
Druglikeness4.6216
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.4
Molecula Flexibility0.35276
Molecular Complexity0.9583
Fragments1
Non HAtoms25
NonCHAtoms5
Electronegative Atoms5
StereoCenters1
Rotatable Bond5
Rings Closures3
Small Rings3
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms11
Symmetricatoms1
Amines1
AlkylAmines1
BasicNitrogens1
StereoConthis enantiomer
CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100-50-5nonenonehighC7H10O110.155-9.6048
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100-53-8nonehighhighC7H8S124.207-6.3177
1000339-32-1nonenonenoneC11H14NF179.2370.6275
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100-99-2nonenonelowC12H27Al198.328-22.009
100-70-9nonenonenoneC6H4N2104.112-6.0498
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100-93-6highhighhighC19H18N2O2S338.43-12.848
100-66-3highnonehighC7H8O108.14-2.0846
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100017-22-9highhighhighC5H8O2100.117-8.1063
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100-40-3nonenonehighC8H12108.183-9.1684
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000-44-8highhighlowC7H7Cl126.586-8.5908
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100-48-1nonenonenoneC6H4N2104.112-6.0498
10-00-4nonenonenoneC28H34O8498.57-4.8409
100011-00-5nonenonenoneC15H24O2236.354-18.044
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100033-28-1lownonehighC6H9N7179.186-2.3035
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000160-96-2nonenonenoneC24H28N2O3.C2H4O2392.4971.9926
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100010-21-7nonenonenoneC14H21NO219.327-4.2999
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100033-59-8nonenonenoneC8H16N2140.2290.9406
100-75-4highhighhighC5H10N2O114.147-0.86877
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
10000-51-8nonenonenoneC14H15NO3245.2770.10503
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100-21-0highnonehighC8H6O4166.132-1.8442
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449