Jatamanvaltrate A
PubChem CID: 42640645
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| Compound Synonyms | JATAMANVALTRATE A, ((1S,4aR,6S,7R,7aS)-6-acetyloxy-7-((3-acetyloxy-3-methylbutanoyl)oxymethyl)-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-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate, CHEMBL552776, 1134138-64-9 |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| 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-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-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 | 2.5 |
| Molecular Formula | C34H52O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSFLKWAAFPCZOO-YXIIQOEFSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.665 |
| Rotatable Bond Count | 22.0 |
| Logd | 1.99 |
| Compound Name | Jatamanvaltrate A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.331 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 700.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3015050000000015 |
| Inchi | InChI=1S/C34H52O15/c1-18(2)11-25(37)47-28(20(5)6)30(40)43-15-23-16-44-31(48-26(38)12-19(3)4)29-33(23,41)13-24(46-21(7)35)34(29,42)17-45-27(39)14-32(9,10)49-22(8)36/h16,18-20,24,28-29,31,41-42H,11-15,17H2,1-10H3/t24-,28?,29-,31-,33-,34+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@@]2(COC(=O)CC(C)(C)OC(=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