Jatamanvaltrate B
PubChem CID: 42640646
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| Compound Synonyms | JATAMANVALTRATE B, 1134138-66-1, [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-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-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-1,5,6,7a-tetrahydrocyclopenta(c)pyran-4-yl)methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate, CHEMBL554325, AKOS040761925, F92861 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| 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)-7-(3-methylbutanoyloxymethyl)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C32H50O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWCCPUWSKJGJNH-ZTJXRXMQSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.429 |
| Rotatable Bond Count | 20.0 |
| Logd | 3.48 |
| Compound Name | Jatamanvaltrate B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.325 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 642.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.596581800000003 |
| Inchi | InChI=1S/C32H50O13/c1-17(2)10-24(34)42-16-32(39)23(43-21(9)33)13-31(38)22(15-41-30(28(31)32)45-26(36)12-19(5)6)14-40-29(37)27(20(7)8)44-25(35)11-18(3)4/h15,17-20,23,27-28,30,38-39H,10-14,16H2,1-9H3/t23-,27?,28-,30-,31-,32+/m0/s1 |
| Smiles | CC(C)CC(=O)OC[C@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)O)OC(=O)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