(3S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-2-one
PubChem CID: 162958517
Connections displayed (default: 10).
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| Topological Polar Surface Area | 128.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C14H17NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWBYNODXNDRASJ-SSLNLQFTSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.883 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.147 |
| Compound Name | (3S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-dihydroindol-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 311.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.101 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 311.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.112316181818182 |
| Inchi | InChI=1S/C14H17NO7/c16-5-8-9(17)10(18)11(19)14(21-8)22-12-6-3-1-2-4-7(6)15-13(12)20/h1-4,8-12,14,16-19H,5H2,(H,15,20)/t8-,9-,10+,11-,12+,14+/m1/s1 |
| Smiles | C1=CC=C2C(=C1)[C@@H](C(=O)N2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients