methyl (1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-8-acetyl-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate
PubChem CID: 44567024
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL455786 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-8-acetyl-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C29H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVLKKMQWGHFMIG-YXHJMUAVSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -4.032 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.823 |
| Compound Name | methyl (1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-8-acetyl-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-9-(2-methoxy-2-oxoethyl)-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.01,6.02,13]pentadecane-13-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 564.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.682393600000002 |
| Inchi | InChI=1S/C29H40O11/c1-13(2)14(3)8-19(32)40-22-18(31)10-16-9-17(15(4)30)27(5,11-20(33)37-6)23-21(34)25(35)29(26(36)38-7)24(22)28(16,23)12-39-29/h8,13,16-17,21-25,34-35H,9-12H2,1-7H3/b14-8+/t16-,17-,21+,22-,23+,24+,25-,27-,28+,29+/m0/s1 |
| Smiles | CC(C)/C(=C/C(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@H]([C@@H]([C@@H]3[C@@]([C@@H](C[C@H]4CC1=O)C(=O)C)(C)CC(=O)OC)O)O)C(=O)OC)/C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients