dimethyl (1S,3R,4Z,8Z,10R,12E,14S)-3,10-diacetyloxy-1-methyl-12-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,12-triene-5,9-dicarboxylate
PubChem CID: 163067989
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | dimethyl (1S,3R,4Z,8Z,10R,12E,14S)-3,10-diacetyloxy-1-methyl-12-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,12-triene-5,9-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C26H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKPPSLJDJGOWAJ-MVZXQZHKSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.094 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.108 |
| Compound Name | dimethyl (1S,3R,4Z,8Z,10R,12E,14S)-3,10-diacetyloxy-1-methyl-12-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,12-triene-5,9-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.9946030000000015 |
| Inchi | InChI=1S/C26H36O9/c1-15(2)19-12-22(34-17(4)28)21(25(30)32-7)10-8-9-18(24(29)31-6)11-20(33-16(3)27)14-26(5)23(13-19)35-26/h10-11,13,15,20,22-23H,8-9,12,14H2,1-7H3/b18-11-,19-13+,21-10-/t20-,22+,23-,26-/m0/s1 |
| Smiles | CC(C)/C/1=C/[C@H]2[C@@](O2)(C[C@H](/C=C(/CC/C=C(/[C@@H](C1)OC(=O)C)\C(=O)OC)\C(=O)OC)OC(=O)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients