| CAS Number | 1269669-43-3 |
| Catalog Number | AG00IMGD(AGN-PC-0WQUMA) |
| Chemical Name | exo-DNTT-PMI (DNTT-Precursor) |
| IUPAC Name | (1R,18S,25R,29R)-27-phenyl-4,16-dithia-27-azaoctacyclo[16.6.5.02,17.03,15.05,14.07,12.019,24.025,29]nonacosa-2(17),3(15),5,7,9,11,13,19,21,23-decaene-26,28-dione |
| InChI | InChI=1S/C32H19NO2S2/c34-31-25-23-19-12-6-7-13-20(19)24(26(25)32(35)33(31)18-10-2-1-3-11-18)29-27(23)30-28(37-29)21-14-16-8-4-5-9-17(16)15-22(21)36-30/h1-15,23-26H/t23-,24+,25+,26-/m0/s1 |
| InChI Key | FPMSTHBKYOHKKO-QUMGSSFMSA-N |
| MDL Number | MFCD30725748 |
| Molecular Formula | C32H19NO2S2 |
| Molecular Weight | 513.6288 |
| SMILES | [H][C@@]12[C@H]3[C@H](C(=O)N(C3=O)C3=CC=CC=C3)[C@@]([H])(C3=C1SC1=C3SC3=C1C=C1C=CC=CC1=C3)C1=C2C=CC=C1 |
| Synonyms | 1269669-43-3,
rel-(3aR,4R,13S,13aR)-3a,4,13,13a-Tetrahydro-2-phenyl-4,13[1',2']-benzeno-1H-naphtho[2'',3'':4',5']thieno[2',3':4,5]thieno[2,3-f]isoindole-1,3(2H)-dione,
|
| Complexity | 980 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 513.085721g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 513.6g/mol |
| Monoisotopic Mass | 513.085721g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 93.9Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number