(1S,2R,5S,9S,10S,11S,12S,13S)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
PubChem CID: 132513624
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,5S,9S,10S,11S,12S,13S)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C15H19ClO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSJACVRYYGZXIP-LXXZKTJXSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.494 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.196 |
| Compound Name | (1S,2R,5S,9S,10S,11S,12S,13S)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.092 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.76 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.106543 |
| Inchi | InChI=1S/C15H19ClO5/c1-6-7-4-5-13(2,18)15-9(8(7)20-12(6)17)14(3,19)10(16)11(15)21-15/h7-11,18-19H,1,4-5H2,2-3H3/t7-,8-,9-,10-,11+,13+,14-,15-/m0/s1 |
| Smiles | C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@]14[C@H](O4)[C@@H]([C@@]3(C)O)Cl)OC(=O)C2=C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Raddeana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mangifera Persiciformis (Plant) Rel Props:Source_db:cmaup_ingredients