(4R,11S,14S,17R)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-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: 163033509
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,11S,14S,17R)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-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 | 1.9 |
| Molecular Formula | C22H30N6O5S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPBPDQUTCNAUEW-MXOJCPGVSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.526 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.683 |
| Compound Name | (4R,11S,14S,17R)-14-[(1R)-1-hydroxyethyl]-4,17-dimethyl-11-(2-methylpropyl)-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 | 522.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.172 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.109877171428572 |
| Inchi | InChI=1S/C22H30N6O5S2/c1-9(2)6-13-17(30)28-16(12(5)29)20(33)24-11(4)22-26-14(7-34-22)18(31)23-10(3)21-27-15(8-35-21)19(32)25-13/h7-13,16,29H,6H2,1-5H3,(H,23,31)(H,24,33)(H,25,32)(H,28,30)/t10-,11-,12-,13+,16+/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)CC(C)C)C |
| Nring | 3.0 |
| 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