[(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate
PubChem CID: 10439312
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| Compound Synonyms | CHEMBL504322 |
|---|---|
| Topological Polar Surface Area | 231.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C29H38O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHCMTBDUPZLEEZ-AUMCHQGJSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -3.044 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.416 |
| Compound Name | [(1S,2S,3S,4R,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentaacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.211 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 658.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9601572000000012 |
| Inchi | InChI=1S/C29H38O17/c1-12(30)39-10-26(8)19-20(37)23(43-16(5)34)28(11-40-13(2)31)25(45-18(7)36)21(41-14(3)32)24(44-17(6)35)27(9,38)29(28,46-26)22(19)42-15(4)33/h19,21-25,38H,10-11H2,1-9H3/t19-,21+,22-,23-,24+,25+,26+,27+,28-,29+/m1/s1 |
| Smiles | CC(=O)OC[C@]1([C@H]2[C@H]([C@]3(O1)[C@@]([C@H]([C@@H]([C@@H]([C@]3([C@@H](C2=O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)O)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Chiapensis (Plant) Rel Props:Source_db:cmaup_ingredients