[(1R,3E,5R,7S,9S,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-4-carboxylate
PubChem CID: 155539877
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| Compound Synonyms | CHEMBL4483008 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,3E,5R,7S,9S,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C37H41NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GMXHRBKIOCHTSX-AEIGCCNQSA-N |
| Fcsp3 | 0.4594594594594595 |
| Logs | -4.195 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.191 |
| Compound Name | [(1R,3E,5R,7S,9S,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 643.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 643.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 643.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.780980770212767 |
| Inchi | InChI=1S/C37H41NO9/c1-20-17-27-28(36(27,6)7)18-29(45-34(42)26-13-15-38-16-14-26)22(3)32(44-23(4)39)30-31(46-35(43)25-11-9-8-10-12-25)21(2)19-37(30,33(20)41)47-24(5)40/h8-17,21,27-32H,3,18-19H2,1-2,4-7H3/b20-17+/t21-,27+,28-,29-,30+,31-,32-,37+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H](C(=C)[C@H](C[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)OC(=O)C5=CC=NC=C5)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients