(5S)-3-[(3R)-3-hydroxybutyl]-2,4,4-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one
PubChem CID: 10937964
Connections displayed (default: 10).
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5S)-3-[(3R)-3-hydroxybutyl]-2,4,4-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C19H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJXYNZCNGHTKHQ-NBBQBKSFSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -1.977 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.025 |
| Compound Name | (5S)-3-[(3R)-3-hydroxybutyl]-2,4,4-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5311334000000003 |
| Inchi | InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)12(22)7-14(19(11,3)4)27-18-17(25)16(24)15(23)13(8-20)26-18/h9,13-18,20-21,23-25H,5-8H2,1-4H3/t9-,13-,14+,15-,16+,17-,18+/m1/s1 |
| Smiles | CC1=C(C([C@H](CC1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@@H](C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Turpinia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients