2-[(1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-8-acetyl-3-benzoyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid
PubChem CID: 44567025
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| Compound Synonyms | CHEMBL502328 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[(1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-8-acetyl-3-benzoyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C28H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCOOAPACVGKRTJ-JWGYLHRISA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -3.483 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.472 |
| Compound Name | 2-[(1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-8-acetyl-3-benzoyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2493747538461557 |
| Inchi | InChI=1S/C28H32O11/c1-13(29)16-9-15-10-17(30)20(39-24(35)14-7-5-4-6-8-14)22-27(15)12-38-28(22,25(36)37-3)23(34)19(33)21(27)26(16,2)11-18(31)32/h4-8,15-16,19-23,33-34H,9-12H2,1-3H3,(H,31,32)/t15-,16-,19+,20-,21+,22+,23-,26-,27+,28+/m0/s1 |
| Smiles | CC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]([C@@H]3[C@]24CO[C@]3([C@H]([C@@H]([C@@H]4[C@@]1(C)CC(=O)O)O)O)C(=O)OC)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients