(1R,2S,6S,9S,10S,11S,14S,15S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol
PubChem CID: 15869933
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 43.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,6S,9S,10S,11S,14S,15S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C27H43NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRLBRLSLZIRTGX-JAQCZTPOSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.53 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.662 |
| Compound Name | (1R,2S,6S,9S,10S,11S,14S,15S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,20-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 | -5.340405200000001 |
| Inchi | InChI=1S/C27H43NO2/c1-16-4-9-25-27(3,30)23-8-7-19-20-6-5-17-12-18(29)10-11-26(17,2)24(20)13-21(19)22(23)15-28(25)14-16/h5,16,18-25,29-30H,4,6-15H2,1-3H3/t16-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C[C@H]4[C@@H]3CN2C1)C)O)(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leptactina Senegambica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients