[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (1S,2R)-1,2-dimethylcyclopropane-1-carboxylate
PubChem CID: 90645373
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| Compound Synonyms | CHEMBL3298776, BDBM50021953 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (1S,2R)-1,2-dimethylcyclopropane-1-carboxylate |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 3.5 |
| Molecular Formula | C32H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVNNJVBDNRVAAL-BPOUFJLISA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.678 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.731 |
| Compound Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,9,13-triacetyloxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] (1S,2R)-1,2-dimethylcyclopropane-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 588.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.107202800000002 |
| Inchi | InChI=1S/C32H44O10/c1-14-11-32-27(40-20(7)35)15(2)12-31(32,42-32)26(36)17(4)24(39-19(6)34)21-22(29(21,8)9)25(23(14)38-18(5)33)41-28(37)30(10)13-16(30)3/h11,15-17,21-25,27H,12-13H2,1-10H3/b14-11+/t15-,16+,17+,21-,22+,23+,24-,25+,27-,30-,31-,32-/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(=O)[C@]5(C[C@H]5C)C)OC(=O)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