methyl (1S,4aS,7aS)-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID: 11968648
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (1S,4aS,7aS)-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C23H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOPVRRKXBOZTKE-KVQLXEMKSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -1.728 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.121 |
| Compound Name | methyl (1S,4aS,7aS)-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 518.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.017774400000001 |
| Inchi | InChI=1S/C23H34O13/c1-8-4-5-10-11(20(30)31-3)6-32-21(13(8)10)36-23-19(29)17(27)15(25)12(35-23)7-33-22-18(28)16(26)14(24)9(2)34-22/h6,9-10,12-19,21-29H,1,4-5,7H2,2-3H3/t9-,10+,12+,13+,14+,15+,16+,17-,18+,19+,21-,22+,23-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@H](CCC4=C)C(=CO3)C(=O)OC)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients