[(1S,2R,4S,6R,9Z,11S,12S)-4,9,12-trimethyl-15-propan-2-ylidene-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] pyridine-3-carboxylate
PubChem CID: 101341399
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 90.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,4S,6R,9Z,11S,12S)-4,9,12-trimethyl-15-propan-2-ylidene-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C32H38N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUAQSLCKQTUSSY-VVWAIUCRSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.153 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.823 |
| Compound Name | [(1S,2R,4S,6R,9Z,11S,12S)-4,9,12-trimethyl-15-propan-2-ylidene-11-(pyridine-3-carbonyloxy)-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-2-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.278 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.092915307692309 |
| Inchi | InChI=1S/C32H38N2O5/c1-20(2)24-12-13-31(4)27(38-30(36)23-9-7-15-34-19-23)16-21(3)10-11-26-32(5,39-26)17-25(28(24)31)37-29(35)22-8-6-14-33-18-22/h6-9,14-16,18-19,25-28H,10-13,17H2,1-5H3/b21-16-/t25-,26-,27+,28-,31-,32+/m1/s1 |
| Smiles | C/C/1=C/[C@@H]([C@]2(CCC(=C(C)C)[C@@H]2[C@@H](C[C@]3([C@H](O3)CC1)C)OC(=O)C4=CN=CC=C4)C)OC(=O)C5=CN=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Source_db:cmaup_ingredients