(3R)-1-[(1S,2R,7S,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-5-yl]-3-isopropylazetidin-2-one
AlkaPlorer ID: AK003889
Synonym: None
IUPAC Name: (3R)-1-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
Structure
SMILES: CC(C)[C@@H]1CN(C2=CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]43)C2=O)C1=O
InChI: InChI=1S/C29H46N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h13,17-24H,8-12,14-16H2,1-7H3/t18-,19-,20-,21+,22-,23-,24-,28+,29+/m0/s1
InChIKey: IVYPSBIZZDNZBC-JUFXZFBXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pachysandra procumbens | Pachysandra | Buxaceae | Buxales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 454.6990000000003
TPSA？: 40.620000000000005
MolLogP？: 5.382600000000006
Number of H-Donors: 0
Number of H-Acceptors: 3
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Anti-estrogen binding site (AEBS) | IC50 | 2800.0 | nM | 10.1021/np980162x |
| Homo sapiens | Ishikawa | Activity | nan | None | 10.1021/np980162x |