[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 90645362
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3298765, BDBM50021939 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 2.2 |
| Molecular Formula | C30H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGDPQMSQQDGHCH-PAFBSFPRSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.261 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.983 |
| Compound Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-10-(hydroxymethyl)-8-methoxy-3,6,6,14-tetramethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.095267200000001 |
| Inchi | InChI=1S/C30H42O10/c1-10-14(2)27(35)39-23-19(13-31)12-30-26(38-18(6)33)15(3)11-29(30,40-30)25(34)16(4)22(37-17(5)32)20-21(24(23)36-9)28(20,7)8/h10,12,15-16,20-24,26,31H,11,13H2,1-9H3/b14-10-,19-12+/t15-,16+,20-,21+,22-,23+,24+,26-,29-,30-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]\1[C@@H]([C@H]2[C@H](C2(C)C)[C@H]([C@H](C(=O)[C@@]34C[C@@H]([C@@H]([C@@]3(O4)/C=C1\CO)OC(=O)C)C)C)OC(=O)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients