(2R,3R,6S,8R,12R,16S,20R,21S)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol
PubChem CID: 5316481
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 | 844.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,6S,8R,12R,16S,20R,21S)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,19-diol |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C25H39NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSIFWQXGXCPJTR-QSGOVJJOSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.547 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.195 |
| Compound Name | (2R,3R,6S,8R,12R,16S,20R,21S)-14-ethyl-6,21-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]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 | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2895394000000016 |
| Inchi | InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(27)24-14-8-13-15(30-3)9-23(17(14)18(13)28)25(21(24)26,33-12-32-23)20(31-4)19(22)24/h13-21,27-28H,5-12H2,1-4H3/t13?,14-,15+,16?,17-,18?,19-,20+,21?,22+,23-,24?,25+/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]5(C31)[C@]6(C[C@@H](C7C[C@@H]4[C@@H]6C7O)OC)OCO5)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients