Jatamanvaltrate C
PubChem CID: 42640468
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| Compound Synonyms | JATAMANVALTRATE C, ((1S,4aR,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-4a,7-dihydroxy-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-7-(acetyloxymethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate, CHEMBL554358, 1134138-68-3 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| 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-7-(acetyloxymethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C29H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDPPHKXCSVHYOR-XCUDLWSTSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -4.357 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.79 |
| Compound Name | Jatamanvaltrate C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 600.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.667579600000001 |
| Inchi | InChI=1S/C29H44O13/c1-15(2)9-22(32)41-24(17(5)6)26(34)37-12-20-13-38-27(42-23(33)10-16(3)4)25-28(20,35)11-21(40-19(8)31)29(25,36)14-39-18(7)30/h13,15-17,21,24-25,27,35-36H,9-12,14H2,1-8H3/t21-,24?,25-,27-,28-,29+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@@]2(COC(=O)C)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