(1R,2R,4R,8S,9R,10S,13S,14S,16R)-2,8,16-trihydroxy-9,14-bis(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID: 10714063
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4R,8S,9R,10S,13S,14S,16R)-2,8,16-trihydroxy-9,14-bis(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C20H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYXNSCPSOANLKF-DIYFCMDQSA-N |
| Fcsp3 | 0.95 |
| Logs | -2.992 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.059 |
| Compound Name | (1R,2R,4R,8S,9R,10S,13S,14S,16R)-2,8,16-trihydroxy-9,14-bis(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.509114 |
| Inchi | InChI=1S/C20H32O6/c1-18(2)6-5-14(23)19(9-22)12-4-3-10-11(8-21)17(26)20(12,16(10)25)15(24)7-13(18)19/h10-16,21-25H,3-9H2,1-2H3/t10-,11+,12-,13+,14-,15+,16+,19-,20+/m0/s1 |
| Smiles | CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)[C@H](C4=O)CO)O)CO)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Excisa (Plant) Rel Props:Source_db:cmaup_ingredients