(1S,2S,4R,5S,6R,7R,8S,10S,12S)-5-chloro-6,7-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
PubChem CID: 9908762
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,4R,5S,6R,7R,8S,10S,12S)-5-chloro-6,7-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C20H25ClO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OIMACDABKWJVSQ-CIVMWXNOSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.258 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.088 |
| Compound Name | (1S,2S,4R,5S,6R,7R,8S,10S,12S)-5-chloro-6,7-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.134 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.134 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5495754 |
| Inchi | InChI=1S/C20H25ClO6/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,23-24H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 |
| Smiles | CC(C)[C@@]1([C@H]([C@H]2[C@@]3(O2)[C@]4(CCC5=C([C@@H]4C[C@H]6[C@]3([C@@H]1O)O6)COC5=O)C)Cl)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients