[(1S,3R,4R,6R,8S,9S,10R,11R,14S,17R)-4,10,17-trihydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadec-15-en-3-yl] acetate
PubChem CID: 145951617
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| Compound Synonyms | CHEMBL4172940 |
|---|---|
| Topological Polar Surface Area | 99.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,4R,6R,8S,9S,10R,11R,14S,17R)-4,10,17-trihydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadec-15-en-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FVPCBNCLHMPURZ-PACKCIOLSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.21 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.192 |
| Compound Name | [(1S,3R,4R,6R,8S,9S,10R,11R,14S,17R)-4,10,17-trihydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadec-15-en-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6769504000000004 |
| Inchi | InChI=1S/C22H32O6/c1-10-8-21-9-14(27-11(2)23)22(26)16(15-18(28-15)19(22,3)4)20(5,25)13(21)7-6-12(10)17(21)24/h8,12-18,24-26H,6-7,9H2,1-5H3/t12-,13-,14+,15-,16-,17+,18-,20+,21+,22+/m0/s1 |
| Smiles | CC1=C[C@@]23C[C@H]([C@]4([C@@H]([C@H]5[C@@H](C4(C)C)O5)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients