(3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID: 155522951
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| Compound Synonyms | CHEMBL4452506 |
|---|---|
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C29H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUNJEUVFLLIEST-OGIFACMOSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -2.728 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.642 |
| Compound Name | (3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 602.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5388788000000018 |
| Inchi | InChI=1S/C29H46O13/c1-13(2)16-9-19(41-21(34)11-28(5,38)10-20(32)33)29(6)18(31)8-7-14(3)22(29)26(16)42-27-25(37)24(36)23(35)17(40-27)12-39-15(4)30/h7,13,16-19,22-27,31,35-38H,8-12H2,1-6H3,(H,32,33)/t16-,17+,18-,19-,22-,23+,24-,25+,26+,27-,28+,29-/m0/s1 |
| Smiles | CC1=CC[C@@H]([C@@]2([C@@H]1[C@@H]([C@@H](C[C@@H]2OC(=O)C[C@@](C)(CC(=O)O)O)C(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O)O)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients