[(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-enyl] acetate
PubChem CID: 23425821
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 89.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C34H55BrO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLHKXTGRUQGLFW-MMNZDONDSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -5.246 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.101 |
| Compound Name | [(1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.308 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 671.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.058602000000002 |
| Inchi | InChI=1S/C34H55BrO8/c1-21(11-13-27(38-22(2)36)33(9)19-16-26(42-33)31(6,7)40-23(3)37)24-12-14-28-32(8,41-24)20-17-29(39-28)34(10)18-15-25(35)30(4,5)43-34/h24-29H,1,11-20H2,2-10H3/t24-,25-,26-,27+,28-,29-,32+,33-,34+/m1/s1 |
| Smiles | CC(=O)O[C@@H](CCC(=C)[C@H]1CC[C@@H]2[C@@](O1)(CC[C@@H](O2)[C@@]3(CC[C@H](C(O3)(C)C)Br)C)C)[C@]4(CC[C@@H](O4)C(C)(C)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients