(1R,2R,4S,6S,9S,10S,11S,13S,14S)-2,6,11-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione
PubChem CID: 11199864
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4S,6S,9S,10S,11S,13S,14S)-2,6,11-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C21H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SWOWNYLHRGSEJD-QLQTYUOJSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -7.191 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.11 |
| Compound Name | (1R,2R,4S,6S,9S,10S,11S,13S,14S)-2,6,11-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3567822 |
| Inchi | InChI=1S/C21H32O6/c1-19(2)13(23)5-6-20(3)15-12(22)7-10-8-21(15,17(25)11(10)9-27-4)18(26)14(24)16(19)20/h10-13,15-16,18,22-23,26H,5-9H2,1-4H3/t10-,11-,12+,13+,15+,16-,18+,20+,21+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H](C([C@H]1C(=O)[C@@H]([C@]34[C@H]2[C@H](C[C@H](C3)[C@H](C4=O)COC)O)O)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients