Neorogioldiol
PubChem CID: 12113782
Connections displayed (default: 10).
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| Compound Synonyms | Neorogioldiol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3aR,5S,6S,6aR)-6-bromo-5-[1-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]ethenyl]-1,4,4-trimethyl-2,3,3a,5,6,6a-hexahydropentalen-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H32Br2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ARJJMSRVKBBKMI-WLMMIMMTSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.575 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.22 |
| Compound Name | Neorogioldiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.075 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.077 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 464.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7554484000000015 |
| Inchi | InChI=1S/C20H32Br2O2/c1-11(12-6-8-19(4,23)14(21)10-12)15-17(22)16-13(18(15,2)3)7-9-20(16,5)24/h12-17,23-24H,1,6-10H2,2-5H3/t12-,13-,14-,15+,16+,17+,19+,20-/m1/s1 |
| Smiles | C[C@@]1(CC[C@H](C[C@H]1Br)C(=C)[C@H]2[C@@H]([C@@H]3[C@H](C2(C)C)CC[C@@]3(C)O)Br)O |
| Nring | 0.0 |
| 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