(4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID: 71654868
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| Compound Synonyms | CHEMBL2392403 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C21H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XHAUOHBDNZKIEL-NGTIVACBSA-N |
| Fcsp3 | 0.8571428571428571 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (4aS,7S)-1,4a-dimethyl-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.23 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 398.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4813751999999996 |
| Inchi | InChI=1S/C21H34O7/c1-11-13-9-12(5-7-21(13,4)8-6-14(11)23)20(2,3)28-19-18(26)17(25)16(24)15(10-22)27-19/h12,15-19,22,24-26H,5-10H2,1-4H3/t12-,15+,16+,17-,18+,19-,21-/m0/s1 |
| Smiles | CC1=C2C[C@H](CC[C@]2(CCC1=O)C)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients