Catheduline E2
PubChem CID: 442517
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| Compound Synonyms | Catheduline E2, 61231-06-9, C09935, [(1S,2R,4S,5R,6S,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate, AC1L9CZW, CHEBI:3471, DTXSID70331858, Q27106096 |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C38H40N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNJVNIAUYUVQJX-VIUWVPTDSA-N |
| Fcsp3 | 0.4473684210526316 |
| Logs | -4.075 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.563 |
| Compound Name | Catheduline E2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 700.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.2496706705882366 |
| Inchi | InChI=1S/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-18-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3/t22-,28+,29+,30-,31+,32+,37+,38+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)COC(=O)C6=CN=CC=C6)OC(=O)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients