[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-dibenzoyloxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate
PubChem CID: 24827334
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-dibenzoyloxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C41H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NAWYIUSETIIFQL-UZZABKSLSA-N |
| Fcsp3 | 0.3658536585365853 |
| Logs | -4.16 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.131 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4,12-dibenzoyloxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,14-trimethyl-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 692.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.473794670588237 |
| Inchi | InChI=1S/C41H40O10/c1-24-20-39-25(2)21-40(51-37(47)28-17-11-6-12-18-28)31(38(40,3)23-49-35(45)26-13-7-4-8-14-26)30(33(39)44)19-29(22-42)32(43)41(39,48)34(24)50-36(46)27-15-9-5-10-16-27/h4-20,25,30-32,34,42-43,48H,21-23H2,1-3H3/t25-,30+,31-,32-,34+,38+,39+,40+,41+/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H]([C@]2(C)COC(=O)C3=CC=CC=C3)[C@@H]4C=C([C@H]([C@]5([C@@]1(C4=O)C=C([C@@H]5OC(=O)C6=CC=CC=C6)C)O)O)CO)OC(=O)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients