(3R,7R,10R,13S,16S)-19-chloro-3-ethyl-13-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone
PubChem CID: 163086871
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 954.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,7R,10R,13S,16S)-19-chloro-3-ethyl-13-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C25H32ClN5O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFQJOHPCVIPIAK-NCWMKQCJSA-N |
| Fcsp3 | 0.48 |
| Logs | -1.717 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.54 |
| Compound Name | (3R,7R,10R,13S,16S)-19-chloro-3-ethyl-13-[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 549.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 549.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 550.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4574165052631605 |
| Inchi | InChI=1S/C25H32ClN5O7/c1-3-15-25(38)31-18(9-10-19(31)26)23(36)30-21(13(2)33)24(37)29-17(12-32)22(35)28-16(11-20(34)27-15)14-7-5-4-6-8-14/h4-8,10,13,15-18,21,32-33H,3,9,11-12H2,1-2H3,(H,27,34)(H,28,35)(H,29,37)(H,30,36)/t13-,15-,16-,17-,18+,21+/m1/s1 |
| Smiles | CC[C@@H]1C(=O)N2[C@@H](CC=C2Cl)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CC(=O)N1)C3=CC=CC=C3)CO)[C@@H](C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients