(3S,3aR,5S,6S,8aS)-3-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]-3,6-dimethyl-1-methylidene-3a,4,5,7,8,8a-hexahydro-2H-azulene-5,6-diol
PubChem CID: 11143863
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,3aR,5S,6S,8aS)-3-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]-3,6-dimethyl-1-methylidene-3a,4,5,7,8,8a-hexahydro-2H-azulene-5,6-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H33BrO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JPCOLXANIJAXTB-IHRHECOVSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.667 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.374 |
| Compound Name | (3S,3aR,5S,6S,8aS)-3-[(1R,3R,4S)-3-bromo-4-hydroxy-4-methylcyclohexyl]-3,6-dimethyl-1-methylidene-3a,4,5,7,8,8a-hexahydro-2H-azulene-5,6-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.161 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.161 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 401.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1399870000000005 |
| 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/h13-17,22-24H,1,5-11H2,2-4H3/t13-,14-,15-,16-,17+,18+,19+,20+/m1/s1 |
| Smiles | C[C@@]1(CC[C@H]2[C@@H](C[C@@H]1O)[C@](CC2=C)(C)[C@@H]3CC[C@]([C@@H](C3)Br)(C)O)O |
| Nring | 3.0 |
| 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