[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-9,13-diacetyloxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (1S,2R)-1,2-dimethylcyclopropane-1-carboxylate
PubChem CID: 90645367
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3298770, BDBM50021945 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-9,13-diacetyloxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (1S,2R)-1,2-dimethylcyclopropane-1-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 3.5 |
| Molecular Formula | C31H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFSBCIXGQCVKQJ-ZUHYAFQTSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -4.989 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.056 |
| Compound Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-9,13-diacetyloxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] (1S,2R)-1,2-dimethylcyclopropane-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 560.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.974340800000002 |
| Inchi | InChI=1S/C31H44O9/c1-14-11-31-26(38-19(6)33)15(2)12-30(31,40-31)25(34)17(4)23(39-27(35)29(9)13-16(29)3)20-21(28(20,7)8)24(36-10)22(14)37-18(5)32/h11,15-17,20-24,26H,12-13H2,1-10H3/b14-11+/t15-,16+,17+,20-,21+,22+,23-,24+,26-,29-,30-,31-/m0/s1 |
| Smiles | C[C@H]1C[C@]23C(=O)[C@@H]([C@@H]([C@@H]4[C@@H](C4(C)C)[C@H]([C@@H](/C(=C/[C@@]2([C@H]1OC(=O)C)O3)/C)OC(=O)C)OC)OC(=O)[C@]5(C[C@H]5C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients