(3S,3aS,5S,6S)-3-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]-1,3,6-trimethyl-2,3a,4,5,7,8-hexahydroazulene-5,6-diol
PubChem CID: 10938244
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 | KFLSWWBZSRPSLX-KVAAXBNISA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | (3S,3aS,5S,6S)-3-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]-1,3,6-trimethyl-2,3a,4,5,7,8-hexahydroazulene-5,6-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.161 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.161 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 401.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,3aS,5S,6S)-3-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]-1,3,6-trimethyl-2,3a,4,5,7,8-hexahydroazulene-5,6-diol |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.824987 |
| Inchi | InChI=1S/C20H33BrO3/c1-12-11-18(2,13-5-7-19(3,23)16(21)9-13)15-10-17(22)20(4,24)8-6-14(12)15/h13,15-17,22-24H,5-11H2,1-4H3/t13-,15-,16-,17+,18+,19+,20+/m1/s1 |
| Smiles | CC1=C2CC[C@]([C@H](C[C@H]2[C@](C1)(C)[C@@H]3CC[C@]([C@@H](C3)Br)(C)O)O)(C)O |
| Xlogp | 2.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H33BrO3 |
- 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