[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-acetyloxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
PubChem CID: 101426131
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-acetyloxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C34H54O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKWCXYQXTFXICY-SDZBBUGWSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -6.278 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.839 |
| Compound Name | [(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-acetyloxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.397 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 542.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.893166200000002 |
| Inchi | InChI=1S/C34H54O5/c1-21(35)38-26-12-13-30(7)23(29(26,5)6)10-14-31(8)24(30)11-15-34-25-18-28(3,4)16-17-33(25,20-37-34)27(39-22(2)36)19-32(31,34)9/h23-27H,10-20H2,1-9H3/t23-,24+,25+,26-,27+,30-,31+,32-,33+,34-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]45[C@@H]6CC(CC[C@]6(CO4)[C@@H](C[C@]5([C@@]3(CC[C@H]2C1(C)C)C)C)OC(=O)C)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepisorus Thunbergianus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Aureum (Plant) Rel Props:Source_db:cmaup_ingredients