(2R)-6-[[(1S,7S,10S)-10,16-dimethyl-15,21-dioxahexacyclo[11.6.1.11,16.02,11.05,10.017,20]henicosan-7-yl]oxy]-4-methoxy-2-methyloxan-3-amine
PubChem CID: 6325345
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 72.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R)-6-[[(1S,7S,10S)-10,16-dimethyl-15,21-dioxahexacyclo[11.6.1.11,16.02,11.05,10.017,20]henicosan-7-yl]oxy]-4-methoxy-2-methyloxan-3-amine |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C28H45NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWFKELYBJISZRC-FTDLEJDISA-N |
| Fcsp3 | 1.0 |
| Logs | -3.619 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.187 |
| Compound Name | (2R)-6-[[(1S,7S,10S)-10,16-dimethyl-15,21-dioxahexacyclo[11.6.1.11,16.02,11.05,10.017,20]henicosan-7-yl]oxy]-4-methoxy-2-methyloxan-3-amine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 475.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 475.33 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 475.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8528540000000016 |
| Inchi | InChI=1S/C28H45NO5/c1-15-25(29)22(30-4)13-23(32-15)33-18-7-9-26(2)17(12-18)5-6-19-21(26)11-16-14-31-27(3)20-8-10-28(19,34-27)24(16)20/h15-25H,5-14,29H2,1-4H3/t15-,16?,17?,18+,19?,20?,21?,22?,23?,24?,25?,26+,27?,28+/m1/s1 |
| Smiles | C[C@@H]1C(C(CC(O1)O[C@H]2CC[C@]3(C(C2)CCC4C3CC5COC6(C7C5[C@]4(O6)CC7)C)C)OC)N |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients