(6R,7R,11R,16S,20R)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-8,10-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,11.07,11.016,20]docosane-4,19-diol
PubChem CID: 5315544
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6R,7R,11R,16S,20R)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-8,10-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,11.07,11.016,20]docosane-4,19-diol |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C25H39NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSIOQAHEYOPUET-TUWWJJECSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.594 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.239 |
| Compound Name | (6R,7R,11R,16S,20R)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-8,10-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,11.07,11.016,20]docosane-4,19-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 465.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 465.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 465.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.339939400000002 |
| Inchi | InChI=1S/C25H39NO7/c1-5-26-9-23(10-29-2)7-6-14(27)24-13-8-12-17(28)15(13)25(22(18(12)30-3)32-11-33-25)16(21(24)26)19(31-4)20(23)24/h12-22,27-28H,5-11H2,1-4H3/t12?,13?,14?,15?,16?,17?,18-,19?,20-,21?,22-,23+,24?,25-/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)[C@@]56[C@@H]([C@@H](C7CC4C5C7O)OC)OCO6)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Brachypodum (Plant) Rel Props:Source_db:cmaup_ingredients