2-[(3R)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one
PubChem CID: 10594515
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(3R)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C18H31NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IDNFDNMPJCCARF-JVNHZCFISA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.579 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.494 |
| Compound Name | 2-[(3R)-3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 357.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 357.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0841714000000011 |
| Inchi | InChI=1S/C18H31NO6/c20-9-2-1-4-11-5-3-6-14(22)12(11)7-8-15(23)16-18(25)17(24)13(10-21)19-16/h13,15-21,23-25H,1-10H2/t13-,15-,16-,17-,18-/m1/s1 |
| Smiles | C1CC(=C(C(=O)C1)CC[C@H]([C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O)O)CCCCO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Kazinoki (Plant) Rel Props:Source_db:cmaup_ingredients