Stereocalpin A
PubChem CID: 24777590
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Stereocalpin A, (3S,6S,9R,11S,12S)-3,6-dibenzyl-4,9,11-trimethyl-12-propyl-1-oxa-4,7-diazacyclododecane-2,5,8,10-tetrone, CHEBI:200195 |
|---|---|
| Topological Polar Surface Area | 92.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,6S,9R,11S,12S)-3,6-dibenzyl-4,9,11-trimethyl-12-propyl-1-oxa-4,7-diazacyclododecane-2,5,8,10-tetrone |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C29H36N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKKZNSZCFXCHRE-TYCVKICSSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -3.472 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.179 |
| Compound Name | Stereocalpin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.262 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.153185866666668 |
| Inchi | InChI=1S/C29H36N2O5/c1-5-12-25-19(2)26(32)20(3)27(33)30-23(17-21-13-8-6-9-14-21)28(34)31(4)24(29(35)36-25)18-22-15-10-7-11-16-22/h6-11,13-16,19-20,23-25H,5,12,17-18H2,1-4H3,(H,30,33)/t19-,20+,23-,24-,25-/m0/s1 |
| Smiles | CCC[C@H]1[C@@H](C(=O)[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)CC3=CC=CC=C3)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Source_db:cmaup_ingredients