(6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID: 162944871
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 240.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | BVOBPJWSXSKGOO-MZNSCNEHSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 14.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 579.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 579.152 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 579.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6R,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -1.3226208000000017 |
| Inchi | InChI=1S/C25H29N3O11S/c1-37-17(10-13-6-8-15(29)9-7-13)22(35)39-11-14-12-40-24-25(38-2,23(36)28(24)19(14)21(33)34)27-18(30)5-3-4-16(26)20(31)32/h6-10,16,24,29H,3-5,11-12,26H2,1-2H3,(H,27,30)(H,31,32)(H,33,34)/b17-10-/t16-,24+,25-/m0/s1 |
| Smiles | CO/C(=C\C1=CC=C(C=C1)O)/C(=O)OCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CCC[C@@H](C(=O)O)N)OC)SC2)C(=O)O |
| Xlogp | -1.8 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C25H29N3O11S |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients