(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthrene-3,9-diol
PubChem CID: 12967310
Connections displayed (default: 10).
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthrene-3,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H31BrO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WENFBHAAQKXLBV-WNEWSIEESA-N |
| Fcsp3 | 0.9 |
| Logs | -3.765 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.375 |
| Compound Name | (1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthrene-3,9-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.141 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 415.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2126816 |
| Inchi | InChI=1S/C20H31BrO4/c1-18(17(21)9-22)4-3-12-11(6-18)14(24)5-16-19(12,2)8-15(25)13-7-20(13,16)10-23/h3,11,13-17,22-25H,4-10H2,1-2H3/t11-,13+,14-,15-,16+,17+,18+,19+,20-/m1/s1 |
| Smiles | C[C@@]1(CC=C2[C@@H](C1)[C@@H](C[C@H]3[C@]2(C[C@H]([C@H]4[C@@]3(C4)CO)O)C)O)[C@H](CO)Br |
| 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