Melanotan II Acetic Acid Salt
PubChem CID: 10534061
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Melanotan II Acetic Acid Salt |
|---|---|
| Topological Polar Surface Area | 385.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,6S,9S,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C50H69N15O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDKLPDJLXHXHNV-IFLLZMBLSA-N |
| Fcsp3 | 0.46 |
| Logs | -2.655 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.378 |
| Compound Name | Melanotan II Acetic Acid Salt |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1023.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1023.54 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 1024.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.709427599999999 |
| Inchi | InChI=1S/C50H69N15O9/c1-3-4-16-36(59-29(2)66)44(69)65-41-25-42(67)55-20-11-10-18-35(43(51)68)60-47(72)39(23-31-26-57-34-17-9-8-15-33(31)34)63-45(70)37(19-12-21-56-50(52)53)61-46(71)38(22-30-13-6-5-7-14-30)62-48(73)40(64-49(41)74)24-32-27-54-28-58-32/h5-9,13-15,17,26-28,35-41,57H,3-4,10-12,16,18-25H2,1-2H3,(H2,51,68)(H,54,58)(H,55,67)(H,59,66)(H,60,72)(H,61,71)(H,62,73)(H,63,70)(H,64,74)(H,65,69)(H4,52,53,56)/t35-,36-,37-,38-,39-,40-,41-/m0/s1 |
| Smiles | CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients