(1R,4S,8R,9S,10R,13R,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
PubChem CID: 101602034
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4S,8R,9S,10R,13R,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QINXJSIKYUBGSE-INBXGFILSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -2.093 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.038 |
| Compound Name | (1R,4S,8R,9S,10R,13R,15S)-8,15-dihydroxy-5,5,9-trimethyl-14-methylidene-7-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6221598000000004 |
| Inchi | InChI=1S/C19H28O4/c1-10-11-5-6-13-18(4)12(7-8-19(13,9-11)14(10)20)17(2,3)15(21)23-16(18)22/h11-14,16,20,22H,1,5-9H2,2-4H3/t11-,12-,13+,14+,16-,18-,19-/m1/s1 |
| Smiles | C[C@]12[C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]1C(C(=O)O[C@H]2O)(C)C)[C@H](C4=C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients