(3R,5R)-10-(hydroxymethyl)-6-methyl-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]spiro[4.5]deca-6,9-dien-8-one
PubChem CID: 132521541
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| Compound Synonyms | CHEMBL4077255 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3R,5R)-10-(hydroxymethyl)-6-methyl-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]spiro[4.5]deca-6,9-dien-8-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C21H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFSLBXMBSKQVQK-TXSPQPFOSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -1.57 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.061 |
| Compound Name | (3R,5R)-10-(hydroxymethyl)-6-methyl-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]spiro[4.5]deca-6,9-dien-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5066698 |
| Inchi | InChI=1S/C21H32O8/c1-11-6-14(24)7-13(9-22)21(11)5-4-12(8-21)20(2,3)29-19-18(27)17(26)16(25)15(10-23)28-19/h6-7,12,15-19,22-23,25-27H,4-5,8-10H2,1-3H3/t12-,15-,16-,17+,18-,19+,21-/m1/s1 |
| Smiles | CC1=CC(=O)C=C([C@@]12CC[C@H](C2)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients