Maoecrystal R
PubChem CID: 53316534
Connections displayed (default: 10).
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| Compound Synonyms | Maoecrystal R, CHEMBL1641882 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,5R,8S,9R,10S,11R,12S,15R)-10,15-diacetyloxy-9-hydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C26H34O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NETLVPWZRKTNPY-PYAZLTRKSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.046 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.807 |
| Compound Name | Maoecrystal R |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.515603800000002 |
| Inchi | InChI=1S/C26H34O9/c1-13-17-6-7-18-24-12-33-26(31,25(18,10-17)21(13)30)22(35-16(4)29)20(24)23(5,11-32-14(2)27)9-8-19(24)34-15(3)28/h17-20,22,31H,1,6-12H2,2-5H3/t17-,18+,19-,20-,22+,23-,24-,25+,26+/m1/s1 |
| Smiles | CC(=O)OC[C@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)OC(=O)C)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients