Jatamanvaltrate H
PubChem CID: 42640470
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| Compound Synonyms | JATAMANVALTRATE H, ((1S,4aS,6S,7R,7aS)-6-acetyloxy-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-yl)methyl 3-methylbutanoate, [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate, JATAMANVALTRic acid H, CHEMBL559515, 1134138-76-3 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C22H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGDYOYOEMNQXNC-PNBTUHDLSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.606 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.71 |
| Compound Name | Jatamanvaltrate H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5916310000000014 |
| Inchi | InChI=1S/C22H34O9/c1-12(2)6-18(25)28-9-15-10-29-21(31-19(26)7-13(3)4)20-16(15)8-17(30-14(5)24)22(20,27)11-23/h10,12-13,16-17,20-21,23,27H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1 |
| Smiles | CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]2(CO)O)OC(=O)C)OC(=O)CC(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all