(4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID: 11079849
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C21H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OZZNTAYWTGDTHK-AVMQMIKKSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.766 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.674 |
| Compound Name | (4aR,6R,8aS)-4,8a-dimethyl-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3742752000000005 |
| Inchi | InChI=1S/C21H34O7/c1-11-7-13(23)9-21(4)6-5-12(8-14(11)21)20(2,3)28-19-18(26)17(25)16(24)15(10-22)27-19/h7,12,14-19,22,24-26H,5-6,8-10H2,1-4H3/t12-,14+,15-,16-,17+,18-,19+,21+/m1/s1 |
| Smiles | CC1=CC(=O)C[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients