[(1S,2S,3S,5S,6R,7R,9R,10R,11R,12R,13R,14R)-2-[(2E,4E,6E)-deca-2,4,6-trienoyl]oxy-6,9,10,13,14-pentahydroxy-9-isopropenyl-3,7-dimethyl-15-oxatetracyclo[10.2.1.01,5.06,11]pentadecan-13-yl]methyl benzoate
PubChem CID: 162649092
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4745346, [(1S,2S,3S,5S,6R,7R,9R,10R,11R,12R,13R,14R)-2-[(2E,4E,6E)-deca-2,4,6-trienoyl]oxy-6,9,10,13,14-pentahydroxy-9-isopropenyl-3,7-dimethyl-15-oxatetracyclo[10.2.1.01,5.06,11]pentadecan-13-yl]methyl benzoate |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2S,3S,5S,6R,7R,9R,10R,11R,12R,13R,14R)-2-[(2E,4E,6E)-deca-2,4,6-trienoyl]oxy-6,9,10,13,14-pentahydroxy-3,7-dimethyl-9-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,5.06,11]pentadecan-13-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C37H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUOYQZHFGSBCJE-WJZYJPHXSA-N |
| Fcsp3 | 0.5675675675675675 |
| Logs | -3.86 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.399 |
| Compound Name | [(1S,2S,3S,5S,6R,7R,9R,10R,11R,12R,13R,14R)-2-[(2E,4E,6E)-deca-2,4,6-trienoyl]oxy-6,9,10,13,14-pentahydroxy-9-isopropenyl-3,7-dimethyl-15-oxatetracyclo[10.2.1.01,5.06,11]pentadecan-13-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 652.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.791610285106387 |
| Inchi | InChI=1S/C37H48O10/c1-6-7-8-9-10-11-15-18-27(38)46-30-23(4)19-26-36(44)24(5)20-34(42,22(2)3)29(39)28(36)31-35(43,33(41)37(26,30)47-31)21-45-32(40)25-16-13-12-14-17-25/h8-18,23-24,26,28-31,33,39,41-44H,2,6-7,19-21H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,24+,26-,28+,29+,30-,31+,33+,34+,35-,36-,37+/m0/s1 |
| Smiles | CCC/C=C/C=C/C=C/C(=O)O[C@H]1[C@H](C[C@@H]2[C@]13[C@@H]([C@@]([C@H](O3)[C@@H]4[C@@]2([C@@H](C[C@]([C@@H]4O)(C(=C)C)O)C)O)(COC(=O)C5=CC=CC=C5)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients