'5_,15_-O-diacetoxy-7_-O-benzoyloxy-14_-nicotynoyloxy-3_-O-propanoyloxymyrsinol'
PubChem CID: 70694185
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| Compound Synonyms | CHEMBL2030590, '5_,15_-O-diacetoxy-7_-O-benzoyloxy-14_-nicotynoyloxy-3_-O-propanoyloxymyrsinol' |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7-diacetyloxy-14-benzoyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C40H45NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVOHQWVWQIGHHS-UXXSSWLWSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.384 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.436 |
| Compound Name | '5_,15_-O-diacetoxy-7_-O-benzoyloxy-14_-nicotynoyloxy-3_-O-propanoyloxymyrsinol' |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 715.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 715.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 715.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.071604430769231 |
| Inchi | InChI=1S/C40H45NO11/c1-8-30(44)50-32-23(4)19-40(52-25(6)43)31(32)34(48-24(5)42)39-21-47-38(7,37(40)51-36(46)27-15-12-18-41-20-27)33(39)28(22(2)3)16-17-29(39)49-35(45)26-13-10-9-11-14-26/h9-18,20,23,28-29,31-34,37H,2,8,19,21H2,1,3-7H3/t23-,28+,29+,31+,32-,33-,34+,37-,38+,39+,40+/m0/s1 |
| Smiles | CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C5=CC=CC=C5)C(=C)C)([C@@H]2OC(=O)C6=CN=CC=C6)C)OC(=O)C)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients