Jatamanvaltrate E
PubChem CID: 42638122
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| Compound Synonyms | JATAMANVALTRATE E, ((1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-7-(methoxymethyl)-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta(c)pyran-4-yl)methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate, [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-7-(methoxymethyl)-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate, CHEMBL564119, 1134138-72-9 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-7-(methoxymethyl)-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C28H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXNNZGPEYDVEBJ-YEPWGQAWSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.455 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.076 |
| Compound Name | Jatamanvaltrate E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 572.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5410176000000018 |
| Inchi | InChI=1S/C28H44O12/c1-15(2)9-21(30)39-23(17(5)6)25(32)36-12-19-13-37-26(40-22(31)10-16(3)4)24-27(19,33)11-20(38-18(7)29)28(24,34)14-35-8/h13,15-17,20,23-24,26,33-34H,9-12,14H2,1-8H3/t20-,23?,24-,26-,27-,28+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@@]2(COC)O)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O |
| 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