(1R,2S,5S,6S,8R,9S,11S,13S,14S,15R,19S)-13,14,19-trihydroxy-6-(methoxymethyl)-16,16-dimethyl-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
PubChem CID: 56683361
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1802168 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,5S,6S,8R,9S,11S,13S,14S,15R,19S)-13,14,19-trihydroxy-6-(methoxymethyl)-16,16-dimethyl-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C21H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YJQFQYKJRHXIQA-IMUWAXJVSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -3.488 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.46 |
| Compound Name | (1R,2S,5S,6S,8R,9S,11S,13S,14S,15R,19S)-13,14,19-trihydroxy-6-(methoxymethyl)-16,16-dimethyl-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1410768 |
| Inchi | InChI=1S/C21H30O7/c1-18(2)7-6-12(22)19-11-5-4-9-10(8-26-3)14(23)20(11)16(9)27-17(19)28-21(20,25)15(24)13(18)19/h9-13,15-17,22,24-25H,4-8H2,1-3H3/t9-,10+,11-,12-,13+,15-,16-,17-,19-,20-,21+/m0/s1 |
| Smiles | CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]4([C@]56[C@H]2CC[C@H]([C@@H]5O[C@H]3O4)[C@H](C6=O)COC)O)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients