Sarcophytonolide H
PubChem CID: 44583835
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| Compound Synonyms | Sarcophytonolide H, CHEMBL523079, 887250-87-5 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | CBPIZTNTZKKYKN-CANJYTBCSA-N |
| Fcsp3 | 0.6363636363636364 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | Sarcophytonolide H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 656.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,4E,8E,11S,12R,13S)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 1.0 |
| Esol | -4.067856600000001 |
| Inchi | InChI=1S/C22H32O5/c1-13(2)21-19(26-16(5)23)10-15(4)8-6-7-14(3)9-18(24)11-17-12-20(21)27-22(17)25/h8-9,12-13,18-21,24H,6-7,10-11H2,1-5H3/b14-9+,15-8+/t18-,19-,20-,21+/m0/s1 |
| Smiles | C/C/1=C\[C@@H](CC2=C[C@@H]([C@@H]([C@H](C/C(=C/CC1)/C)OC(=O)C)C(C)C)OC2=O)O |
| Xlogp | 3.3 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C22H32O5 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcophyton Latum (Plant) Rel Props:Source_db:cmaup_ingredients