(1S,2R,5R,7S,10S,13R,15S)-5-bromo-2,6,6,10,15-pentamethyl-11,14-dioxatetracyclo[8.7.0.02,7.013,15]heptadecane
PubChem CID: 163032746
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| Topological Polar Surface Area | 21.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,5R,7S,10S,13R,15S)-5-bromo-2,6,6,10,15-pentamethyl-11,14-dioxatetracyclo[8.7.0.02,7.013,15]heptadecane |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H33BrO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTZMWPJTIZYVCP-QWLKJYMTSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.506 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.56 |
| Compound Name | (1S,2R,5R,7S,10S,13R,15S)-5-bromo-2,6,6,10,15-pentamethyl-11,14-dioxatetracyclo[8.7.0.02,7.013,15]heptadecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.166 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.166 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 385.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3289932 |
| Inchi | InChI=1S/C20H33BrO2/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)21)7-11-20(5)16(23-20)12-22-19/h13-16H,6-12H2,1-5H3/t13-,14+,15-,16-,18-,19+,20+/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C([C@H]1CC[C@]3([C@H]2CC[C@]4([C@H](O4)CO3)C)C)(C)C)Br |
| Nring | 4.0 |
| 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