[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
PubChem CID: 90645365
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| Compound Synonyms | CHEMBL3298768, BDBM50021942 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| 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)-4,13-diacetyloxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 2.5 |
| Molecular Formula | C30H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGVRPHLABCTUJY-LBGZMWTGSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.812 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.554 |
| Compound Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.394367200000001 |
| Inchi | InChI=1S/C30H42O10/c1-13-11-30-25(37-18(6)32)14(2)12-29(30,40-30)24(33)15(3)22(36-17(5)31)19-20(27(19,7)8)23(35-10)21(13)38-26(34)28(9)16(4)39-28/h11,14-16,19-23,25H,12H2,1-10H3/b13-11+/t14-,15+,16+,19-,20+,21+,22-,23+,25-,28+,29-,30-/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@]5([C@H](O5)C)C)OC)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