CID 73628
PubChem CID: 73628
Connections displayed (default: 10).
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| Compound Synonyms | NSC 341588, 83115-44-0 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1aR,1bR,3R,3aR,5S,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H33BrO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UVYAPBDOYMZESV-UCUHEJSZSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.381 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.094 |
| Compound Name | CID 73628 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 440.156 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.156 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 441.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.435817200000001 |
| Inchi | InChI=1S/C22H33BrO4/c1-12(25)27-17-10-22(4)14-5-6-20(2,19(23)11-24)8-13(14)16(26)7-18(22)21(3)9-15(17)21/h5,13,15-19,24,26H,6-11H2,1-4H3/t13-,15+,16-,17-,18-,19+,20+,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]2([C@H](C[C@H]([C@H]3C2=CC[C@](C3)(C)[C@H](CO)Br)O)[C@@]4([C@H]1C4)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