(2S,3R,4S)-3-ethenyl-4-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
PubChem CID: 163039056
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S)-3-ethenyl-4-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C26H28N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZLBTLIRYSYTRG-UKHYHSHDSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -5.584 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.635 |
| Compound Name | (2S,3R,4S)-3-ethenyl-4-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.179 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.451893000000001 |
| Inchi | InChI=1S/C26H28N2O9/c1-2-12-15(9-18-20-14(7-8-27-18)13-5-3-4-6-17(13)28-20)16(24(33)34)11-35-25(12)37-26-23(32)22(31)21(30)19(10-29)36-26/h2-8,11-12,15,19,21-23,25-26,28-32H,1,9-10H2,(H,33,34)/t12-,15+,19+,21+,22-,23+,25+,26-/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)C(=O)O)CC3=NC=CC4=C3NC5=CC=CC=C45 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients