(4R,11S,14S,17R)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
PubChem CID: 163057091
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,11S,14S,17R)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C25H28N6O5S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARCFFCLBNNIVPM-MKBBDKNLSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.412 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.56 |
| Compound Name | (4R,11S,14S,17R)-11-benzyl-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-6,19-dithia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.156 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.156 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 556.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.584732947368423 |
| Inchi | InChI=1S/C25H28N6O5S2/c1-12-24-30-18(11-38-24)22(35)28-16(9-15-7-5-4-6-8-15)20(33)31-19(14(3)32)23(36)27-13(2)25-29-17(10-37-25)21(34)26-12/h4-8,10-14,16,19,32H,9H2,1-3H3,(H,26,34)(H,27,36)(H,28,35)(H,31,33)/t12-,13-,14-,16+,19+/m1/s1 |
| Smiles | C[C@@H]1C2=NC(=CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC4=CC=CC=C4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients