2-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethylamino]-3-phenylpropanoic acid
PubChem CID: 102023816
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| Topological Polar Surface Area | 184.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethylamino]-3-phenylpropanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Is Pains | False |
| Molecular Formula | C26H35NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IEDHINQMIRRVDA-YMKPFFJJSA-N |
| Fcsp3 | 0.5384615384615384 |
| Rotatable Bond Count | 13.0 |
| Compound Name | 2-[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethylamino]-3-phenylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 537.221 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 537.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 537.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2851265052631597 |
| Inchi | InChI=1S/C26H35NO11/c1-3-15-16(9-10-27-18(23(32)33)11-14-7-5-4-6-8-14)17(24(34)35-2)13-36-25(15)38-26-22(31)21(30)20(29)19(12-28)37-26/h3-8,13,15-16,18-22,25-31H,1,9-12H2,2H3,(H,32,33)/t15-,16+,18?,19-,20-,21+,22-,25+,26+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CCNC(CC2=CC=CC=C2)C(=O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients