(2S)-2-[(1aR,1bS,3aS,5R,7bS,9aS)-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethanol
PubChem CID: 163054180
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-2-[(1aR,1bS,3aS,5R,7bS,9aS)-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethanol |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C20H31BrO |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGLAYEXSNKYXCA-XQNZHQRGSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.872 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.314 |
| Compound Name | (2S)-2-[(1aR,1bS,3aS,5R,7bS,9aS)-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.156 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.156 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 367.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5578002 |
| Inchi | InChI=1S/C20H31BrO/c1-18(17(21)12-22)8-7-15-13(10-18)4-5-16-19(15,2)9-6-14-11-20(14,16)3/h7,13-14,16-17,22H,4-6,8-12H2,1-3H3/t13-,14-,16+,17+,18+,19+,20+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3C[C@]3([C@@H]1CC[C@@H]4C2=CC[C@@](C4)(C)[C@@H](CO)Br)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients