(2S,6R,10R,23S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-ene-17,20-diol
PubChem CID: 5318841
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,6R,10R,23S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-ene-17,20-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C27H43NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPOVTJUXVPPEKR-GLGCTGHMSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.749 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.145 |
| Compound Name | (2S,6R,10R,23S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-15(24)-ene-17,20-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 413.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 413.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.151405200000001 |
| Inchi | InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-20,22,24-26,29-30H,4-14H2,1-3H3/t15-,16-,17?,18?,19?,20?,22-,24?,25?,26?,27-/m1/s1 |
| Smiles | C[C@@H]1CCC2[C@@H](C3CCC4C([C@@H]3CN2C1)CC5=C4CC(C6[C@@]5(CCC(C6)O)C)O)C |
| 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