Tunicyclin D
PubChem CID: 50906290
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| Compound Synonyms | Tunicyclin D, CHEBI:70209, 2-((3S,9S,12S,15S,21S,24S,27S)-9-((2S)-butan-2-yl)-21-(1H-imidazol-5-ylmethyl)-24-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26-octaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25-octazatricyclo(25.3.0.03,7)triacontan-12-yl)acetamide, 2-[(3S,9S,12S,15S,21S,24S,27S)-9-[(2S)-butan-2-yl]-21-(1H-imidazol-5-ylmethyl)-24-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26-octaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetamide, CHEMBL1651120, Q27138549 |
|---|---|
| Topological Polar Surface Area | 303.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(3S,9S,12S,15S,21S,24S,27S)-9-[(2S)-butan-2-yl]-21-(1H-imidazol-5-ylmethyl)-24-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26-octaoxo-15-propan-2-yl-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetamide |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C44H60N12O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXDUUZAJNVJIAD-LIDFJZNPSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.904 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.25 |
| Compound Name | Tunicyclin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 900.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 900.461 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 901.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.957426415384615 |
| Inchi | InChI=1S/C44H60N12O9/c1-5-24(4)37-44(65)56-15-9-13-33(56)43(64)55-14-8-12-32(55)41(62)51-29(16-25-19-47-28-11-7-6-10-27(25)28)39(60)50-30(17-26-20-46-22-49-26)38(59)48-21-35(58)53-36(23(2)3)42(63)52-31(18-34(45)57)40(61)54-37/h6-7,10-11,19-20,22-24,29-33,36-37,47H,5,8-9,12-18,21H2,1-4H3,(H2,45,57)(H,46,49)(H,48,59)(H,50,60)(H,51,62)(H,52,63)(H,53,58)(H,54,61)/t24-,29-,30-,31-,32-,33-,36-,37-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)C(C)C)CC4=CN=CN4)CC5=CNC6=CC=CC=C65 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psammosilene Tunicoides (Plant) Rel Props:Source_db:cmaup_ingredients