(1aR,1bR,3R,3aR,5S,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthrene-3,9-diol
PubChem CID: 21773110
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | YATDYZPKJKQYDK-LZAQNNIQSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | (1aR,1bR,3R,3aR,5S,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthrene-3,9-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.146 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 399.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1aR,1bR,3R,3aR,5S,7bR,9R,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthrene-3,9-diol |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.9480878 |
| Inchi | InChI=1S/C20H31BrO3/c1-18(17(21)10-22)5-4-12-11(7-18)14(23)6-16-19(2)8-13(19)15(24)9-20(12,16)3/h4,11,13-17,22-24H,5-10H2,1-3H3/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)C)O)C)O)[C@H](CO)Br |
| Xlogp | 2.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H31BrO3 |
- 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