(3S,4R,5aS,7aS,9R,11aR,11bS)-9-bromo-4-(chloromethyl)-3,5a,8,8,11a-pentamethyl-1,2,4,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol
PubChem CID: 162861453
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4R,5aS,7aS,9R,11aR,11bS)-9-bromo-4-(chloromethyl)-3,5a,8,8,11a-pentamethyl-1,2,4,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C20H34BrClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHHBAIGVXXOKRJ-XDKCKUNGSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.319 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.54 |
| Compound Name | (3S,4R,5aS,7aS,9R,11aR,11bS)-9-bromo-4-(chloromethyl)-3,5a,8,8,11a-pentamethyl-1,2,4,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.143 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 421.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.665451400000001 |
| Inchi | InChI=1S/C20H34BrClO2/c1-17(2)13-7-11-20(5)14(18(13,3)9-8-15(17)21)6-10-19(4,23)16(12-22)24-20/h13-16,23H,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@]([C@@H](O3)CCl)(C)O)C)(C)C)Br |
| 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