Jatamanvaltrate F
PubChem CID: 42640469
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| Compound Synonyms | JATAMANVALTRATE F, ((1S,4aS,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-7-yl)methyl 3-acetyloxy-3-methylbutanoate, [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-acetyloxy-3-methylbutanoate, JATAMANVALTRic acid F, CHEMBL540155, 1133442-72-4 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| 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-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-acetyloxy-3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C29H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZOHYBQLEGSTNQ-JQNTVMKESA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -4.472 |
| Rotatable Bond Count | 18.0 |
| Logd | 2.038 |
| Compound Name | Jatamanvaltrate F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7195858000000013 |
| Inchi | InChI=1S/C29H44O12/c1-16(2)9-23(32)36-13-20-14-37-27(40-24(33)10-17(3)4)26-21(20)11-22(39-18(5)30)29(26,35)15-38-25(34)12-28(7,8)41-19(6)31/h14,16-17,21-22,26-27,35H,9-13,15H2,1-8H3/t21-,22+,26-,27+,29-/m1/s1 |
| Smiles | CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]2(COC(=O)CC(C)(C)OC(=O)C)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