[(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate
PubChem CID: 70676030
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XPUKBYCPQHTOBB-BHMKJSQQSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.883 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.621 |
| Compound Name | [(1R,3S,5S,8S,12S,13S,15S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.378062 |
| Inchi | InChI=1S/C22H34O4/c1-13(2)16-11-19(25-15(4)23)21(5)12-20-22(6,26-20)10-9-18(24)14(3)7-8-17(16)21/h16-20,24H,1,3,7-12H2,2,4-6H3/t16-,17+,18+,19+,20+,21-,22+/m1/s1 |
| Smiles | CC(=C)[C@H]1C[C@@H]([C@]2([C@H]1CCC(=C)[C@H](CC[C@]3([C@H](C2)O3)C)O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients