methyl (2R,3R,7R,8R,9R)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
PubChem CID: 25147564
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2R,3R,7R,8R,9R)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 10.6 |
| Molecular Formula | C39H56O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONLCMSPNILUOSH-USAGDTLLSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.164 |
| Rotatable Bond Count | 21.0 |
| Logd | 5.487 |
| Compound Name | methyl (2R,3R,7R,8R,9R)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 652.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.23961120425532 |
| Inchi | InChI=1S/C39H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(40)47-37-30-25-33(46-39(30)43)35(27(4)5)32-24-29(38(42)44-6)31(45-32)23-28(26(2)3)36(37)41/h14-15,24-25,28,33,35-37,41H,2,4,7-13,16-23H2,1,3,5-6H3/b15-14-/t28-,33-,35+,36-,37-/m1/s1 |
| Smiles | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](CC2=C(C=C(O2)[C@@H]([C@H]3C=C1C(=O)O3)C(=C)C)C(=O)OC)C(=C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients