[(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] benzoate
PubChem CID: 90645363
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3298766, BDBM50021940 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| 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] benzoate |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 2.6 |
| Molecular Formula | C32H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKGWHNMLBFIDGN-FGDOTZCFSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.286 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.401 |
| 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] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.633518685714288 |
| Inchi | InChI=1S/C32H40O10/c1-16-13-31-27(36)17(2)24(39-18(3)34)22-23(30(22,5)6)26(38-7)25(41-29(37)20-11-9-8-10-12-20)21(15-33)14-32(31,42-31)28(16)40-19(4)35/h8-12,14,16-17,22-26,28,33H,13,15H2,1-7H3/b21-14+/t16-,17+,22-,23+,24-,25+,26+,28-,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)/CO)OC(=O)C5=CC=CC=C5)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