(1aS,1bR,3R,3aR,5S,7bR,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-3-ol
PubChem CID: 14891056
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1aS,1bR,3R,3aR,5S,7bR,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C20H31BrO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IGLIAOHRQDMKEI-UBXGAJKGSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.298 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.316 |
| Compound Name | (1aS,1bR,3R,3aR,5S,7bR,9aR)-5-[(1R)-1-bromo-2-hydroxyethyl]-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.151 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 383.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.812794 |
| Inchi | InChI=1S/C20H31BrO2/c1-18(17(21)11-22)6-5-14-13(10-18)15(23)8-16-19(14,2)7-4-12-9-20(12,16)3/h5,12-13,15-17,22-23H,4,6-11H2,1-3H3/t12-,13-,15-,16+,17+,18+,19+,20+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3C[C@@]3([C@H]1C[C@H]([C@H]4C2=CC[C@](C4)(C)[C@H](CO)Br)O)C |
| Nring | 5.0 |
| 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 Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients