[(1S,2S,4R,5S,6S,9S,10S,11R,13R,14S,15S,18S,20R)-4-acetyloxy-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate
PubChem CID: 101562403
Connections displayed (default: 10).
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| Topological Polar Surface Area | 159.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2S,4R,5S,6S,9S,10S,11R,13R,14S,15S,18S,20R)-4-acetyloxy-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C31H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDDJYJXRSCPZJV-DDKVBAEISA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -5.072 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.408 |
| Compound Name | [(1S,2S,4R,5S,6S,9S,10S,11R,13R,14S,15S,18S,20R)-4-acetyloxy-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 588.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8054252380952405 |
| Inchi | InChI=1S/C31H40O11/c1-14(32)41-22-11-21(36)31-13-40-27(38-6)29(22,4)19(31)10-20(35)30(5)24-18(34)9-17(16-7-8-39-12-16)28(24,3)26(42-15(2)33)23(37)25(30)31/h7-8,12,17,19-22,24-27,35-36H,9-11,13H2,1-6H3/t17-,19-,20+,21-,22+,24+,25-,26-,27-,28-,29-,30-,31+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]([C@@]23CO[C@@H]([C@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@H]4C(=O)C[C@H]5C6=COC=C6)C)OC(=O)C)C)O)C)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients