(1R,4R,6R,7R,17S)-4-[(1S)-1-chloroethyl]-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
PubChem CID: 163083975
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4R,6R,7R,17S)-4-[(1S)-1-chloroethyl]-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C18H26ClNO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CKPJPJSVQMEGBC-BQWLWACMSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.069 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.665 |
| Compound Name | (1R,4R,6R,7R,17S)-4-[(1S)-1-chloroethyl]-4,7-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 387.145 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 387.145 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 387.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5441320000000007 |
| Inchi | InChI=1S/C18H26ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,10-11,13-14,23-24H,5-9H2,1-3H3/t10-,11+,13-,14+,17-,18+/m1/s1 |
| Smiles | C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@H]2C(=CC3)COC(=O)[C@]1(C)O)([C@H](C)Cl)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients