(1R,2R,4S,9R,10S,12S,13R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID: 45271374
Connections displayed (default: 10).
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4S,9R,10S,12S,13R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LHIPFIWSRZRQBF-DHRNAMOVSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.666 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.617 |
| Compound Name | (1R,2R,4S,9R,10S,12S,13R,16R)-2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5831210000000002 |
| Inchi | InChI=1S/C20H30O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,17+,18?,19+,20-/m0/s1 |
| Smiles | C[C@@]12CCCC([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Kunmingensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Excisa (Plant) Rel Props:Source_db:cmaup_ingredients