[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate
PubChem CID: 90645369
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3298772, BDBM50021948 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 3.3 |
| Molecular Formula | C30H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZPHVUNTCDIDFA-WTFNYUBASA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.519 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.048 |
| Compound Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.90492330526316 |
| Inchi | InChI=1S/C30H38O8/c1-15-13-30-26(36-18(4)31)16(2)14-29(30,38-30)25(33)17(3)22(32)20-21(28(20,5)6)24(35-7)23(15)37-27(34)19-11-9-8-10-12-19/h8-13,16-17,20-24,26,32H,14H2,1-7H3/b15-13+/t16-,17+,20-,21+,22-,23+,24+,26-,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)C5=CC=CC=C5)OC)O)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