(1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID: 14563760
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| Compound Synonyms | CHEMBL3233980 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QOCQIGXDJNSEGM-DTMCMCHMSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.289 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.669 |
| Compound Name | (1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.214727200000001 |
| Inchi | InChI=1S/C20H30O4/c1-11-15-12(22)9-14-19(3)7-4-6-18(2,10-21)13(19)5-8-20(14,16(11)23)17(15)24/h12-15,17,21-22,24H,1,4-10H2,2-3H3/t12-,13+,14-,15+,17+,18+,19+,20+/m0/s1 |
| Smiles | C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Wikstroemioides (Plant) Rel Props:Source_db:cmaup_ingredients