SF 1623B
PubChem CID: 194059
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| Compound Synonyms | SF 1623B, SF-1623B, 58301-37-4, DTXSID80207030, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((5-amino-5-carboxy-1-oxopentyl)amino)-3-(hydroxymethyl)-7-methoxy-8-oxo-, (6R-(6alpha,7alpha,7(R*)))-, DTXCID80129521 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-(hydroxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -4.3 |
| Molecular Formula | C15H21N3O8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLRQZPPGJODQAH-BKQRNIBNSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.893 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.486 |
| Compound Name | SF 1623B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 403.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 403.105 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 403.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.1193393999999988 |
| Inchi | InChI=1S/C15H21N3O8S/c1-26-15(17-9(20)4-2-3-8(16)11(21)22)13(25)18-10(12(23)24)7(5-19)6-27-14(15)18/h8,14,19H,2-6,16H2,1H3,(H,17,20)(H,21,22)(H,23,24)/t8-,14-,15+/m1/s1 |
| Smiles | CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)CO)C(=O)O)NC(=O)CCC[C@H](C(=O)O)N |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients