[(1S,3E,5S,7S,9S,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,14-dimethyl-10-methylidene-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-3-carboxylate
PubChem CID: 163187846
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3E,5S,7S,9S,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,14-dimethyl-10-methylidene-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C35H39NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADJMLUIEQKXKBO-TWZSNYNYSA-N |
| Fcsp3 | 0.4571428571428571 |
| Logs | -4.008 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.565 |
| Compound Name | [(1S,3E,5S,7S,9S,11R,12R,13S,14S)-1,11-diacetyloxy-13-benzoyloxy-3,14-dimethyl-10-methylidene-9-tricyclo[10.3.0.05,7]pentadec-3-enyl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 601.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 601.268 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 601.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.319033381818183 |
| Inchi | InChI=1S/C35H39NO8/c1-20-14-27-15-28(27)16-29(42-34(40)26-12-9-13-36-19-26)22(3)32(41-23(4)37)30-31(43-33(39)25-10-7-6-8-11-25)21(2)18-35(30,17-20)44-24(5)38/h6-14,19,21,27-32H,3,15-18H2,1-2,4-5H3/b20-14+/t21-,27-,28-,29-,30+,31-,32-,35+/m0/s1 |
| Smiles | C[C@H]1C[C@@]2(C/C(=C/[C@H]3C[C@H]3C[C@@H](C(=C)[C@@H]([C@H]2[C@H]1OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=CN=CC=C5)/C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bruguiera Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ecbolium Linneanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Arnautorum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Kalanchoe Marmorata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Plantago Uniflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pseudophegopteris Subaurita (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Symphytum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Thymus Magnus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Thymus Transcaucasicus (Plant) Rel Props:Source_db:cmaup_ingredients