[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-5'-[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
PubChem CID: 162941728
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-5'-[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C43H54N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WECXFEYIUJGNQW-HLVVKIHSSA-N |
| Fcsp3 | 0.5813953488372093 |
| Logs | -4.358 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.2 |
| Compound Name | [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-5'-[(3R)-3-(dimethylamino)-3-phenylpropanoyl]oxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 774.373 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 774.373 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 774.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.55345062857143 |
| Inchi | InChI=1S/C43H54N2O11/c1-24-32(52-25(2)46)20-30-36(53-26(3)47)38-42(7,39(56-40(50)29-16-13-19-44-22-29)37(54-27(4)48)35(24)41(30,5)6)18-17-33(43(38)23-51-43)55-34(49)21-31(45(8)9)28-14-11-10-12-15-28/h10-16,19,22,30-33,36-39H,17-18,20-21,23H2,1-9H3/t30-,31+,32-,33-,36+,37+,38-,39-,42+,43+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C6=CN=CC=C6)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients