Jatamanvaltrate D
PubChem CID: 42640647
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| Compound Synonyms | JATAMANVALTRATE D, ((1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-4-((3-methyl-2-(3-methylbutanoyloxy)butanoyl)oxymethyl)-1,5,6,7a-tetrahydrocyclopenta(c)pyran-7-yl)methyl 2-hydroxybenzoate, [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-4-[[3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate, CHEMBL553189, 1134138-70-7 |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| 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-1-(3-methylbutanoyloxy)-4-[[3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C34H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWCWLUDDBLLVGQ-MKIXRFLUSA-N |
| Fcsp3 | 0.6176470588235294 |
| Logs | -4.518 |
| Rotatable Bond Count | 19.0 |
| Logd | 2.674 |
| Compound Name | Jatamanvaltrate D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 678.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3499136 |
| Inchi | InChI=1S/C34H46O14/c1-18(2)12-26(37)47-28(20(5)6)31(40)43-15-22-16-44-32(48-27(38)13-19(3)4)29-33(22,41)14-25(46-21(7)35)34(29,42)17-45-30(39)23-10-8-9-11-24(23)36/h8-11,16,18-20,25,28-29,32,36,41-42H,12-15,17H2,1-7H3/t25-,28?,29-,32-,33-,34+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@@]2(COC(=O)C3=CC=CC=C3O)O)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O |
| Nring | 3.0 |
| 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