(2R,6R,10R,18R,20S,23S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-ene-8,20,25-triol
PubChem CID: 5318843
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 63.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,6R,10R,18R,20S,23S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-ene-8,20,25-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C27H43NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDIPAIOIWFYCSP-XXUILJQXSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.073 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.411 |
| Compound Name | (2R,6R,10R,18R,20S,23S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-ene-8,20,25-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 429.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 429.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6646990000000015 |
| Inchi | InChI=1S/C27H43NO3/c1-14-10-22(30)25-15(2)18-6-7-19-20-5-4-16-11-17(29)8-9-27(16,3)24(20)26(31)23(19)21(18)13-28(25)12-14/h14-19,21-23,25-26,29-31H,4-13H2,1-3H3/t14-,15-,16-,17+,18?,19?,21-,22?,23?,25?,26?,27+/m1/s1 |
| Smiles | C[C@@H]1CC(C2[C@@H](C3CCC4C([C@@H]3CN2C1)C(C5=C4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients