(1S,2R,6R,7S,10S,11S,14S,15S)-5-benzamido-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-6-yl acetate
AlkaPlorer ID: AK004001
Synonym: None
IUPAC Name: [(4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
Structure
SMILES: CC(=O)O[C@H]1C(N=C(O)C2=CC=CC=C2)=CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12
InChI: InChI=1S/C32H46N2O3/c1-20(34(5)6)24-14-15-25-23-12-13-27-29(37-21(2)35)28(33-30(36)22-10-8-7-9-11-22)17-19-32(27,4)26(23)16-18-31(24,25)3/h7-11,17,20,23-27,29H,12-16,18-19H2,1-6H3,(H,33,36)/t20-,23-,24+,25-,26-,27-,29+,31+,32+/m0/s1
InChIKey: LANJPWZPYVPLQZ-SKMXPDMESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pachysandra procumbens | Pachysandra | Buxaceae | Buxales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 506.7310000000004
TPSA？: 62.13
MolLogP？: 6.635600000000008
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Anti-estrogen binding site (AEBS) | IC50 | 600.0 | nM | 10.1021/np980162x |
| Homo sapiens | Ishikawa | Activity | nan | None | 10.1021/np980162x |