Sarcophytonolide G
PubChem CID: 11551473
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| Compound Synonyms | Sarcophytonolide G, (3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo(11.2.1)hexadeca-1(16),4,8-trien-15-one, (3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one, CHEMBL497045, 887250-86-4 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,4E,8E,12S,13S)-3-hydroxy-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NBRFECPRHLGZRE-PTKMSILFSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Sarcophytonolide G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.092033400000001 |
| Inchi | InChI=1S/C20H30O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,10,12-13,17-19,21H,5,7-9,11H2,1-4H3/b14-6+,15-10+/t17-,18+,19-/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C/[C@H](CC2=C[C@H]([C@@H](CC1)C(C)C)OC2=O)O)/C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcophyton Latum (Plant) Rel Props:Source_db:cmaup_ingredients