(2S)-2-[(1aR,1bS,5R,7aR,7bR,9aS)-1a,5,7b-trimethyl-1,1b,2,4,6,7,7a,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethanol
PubChem CID: 162928073
Connections displayed (default: 10).
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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,5R,7aR,7bR,9aS)-1a,5,7b-trimethyl-1,1b,2,4,6,7,7a,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethanol |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C20H31BrO |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDXRCMLFWSJMDV-PIQGRLPUSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.721 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.788 |
| Compound Name | (2S)-2-[(1aR,1bS,5R,7aR,7bR,9aS)-1a,5,7b-trimethyl-1,1b,2,4,6,7,7a,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 | -5.412900200000001 |
| 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/h4,14-17,22H,5-12H2,1-3H3/t14-,15+,16+,17+,18+,19+,20+/m0/s1 |
| Smiles | C[C@]1(CC[C@@H]2C(=CC[C@@H]3[C@@]2(CC[C@@H]4[C@]3(C4)C)C)C1)[C@@H](CO)Br |
| Nring | 8.0 |
| 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