2-[(2R,5R)-5-[(1R,4S)-4-[(2S,4aR,6R,8aS)-2-[(2R,5S)-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]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate
PubChem CID: 162875859
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 958.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[(2R,5R)-5-[(1R,4S)-4-[(2S,4aR,6R,8aS)-2-[(2R,5S)-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]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C32H55BrO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFIPFJIKZAGWFH-LXNHPGCXSA-N |
| Fcsp3 | 0.96875 |
| Logs | -4.697 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.399 |
| Compound Name | 2-[(2R,5R)-5-[(1R,4S)-4-[(2S,4aR,6R,8aS)-2-[(2R,5S)-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]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.308 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 647.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.920265600000003 |
| Inchi | InChI=1S/C32H55BrO8/c1-20(34)38-28(4,5)23-14-18-30(7,39-23)22(35)13-16-29(6,36)24-10-11-25-31(8,40-24)19-15-26(37-25)32(9)17-12-21(33)27(2,3)41-32/h21-26,35-36H,10-19H2,1-9H3/t21-,22+,23+,24+,25-,26-,29-,30+,31+,32+/m0/s1 |
| Smiles | CC(=O)OC(C)(C)[C@H]1CC[C@](O1)(C)[C@@H](CC[C@@](C)([C@H]2CC[C@H]3[C@](O2)(CC[C@H](O3)[C@]4(CC[C@@H](C(O4)(C)C)Br)C)C)O)O |
| 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