[(3aS,4R,5Z,9E,11aS)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (E)-2-(acetyloxymethyl)but-2-enoate
PubChem CID: 162915477
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aS,4R,5Z,9E,11aS)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (E)-2-(acetyloxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NWETXFVBSWJDAQ-FDABUNDHSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.82 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.807 |
| Compound Name | [(3aS,4R,5Z,9E,11aS)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (E)-2-(acetyloxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.9629458000000013 |
| Inchi | InChI=1S/C22H28O7/c1-5-17(12-27-15(4)23)22(26)28-11-16-8-6-7-13(2)9-19-20(18(24)10-16)14(3)21(25)29-19/h5,7,10,18-20,24H,3,6,8-9,11-12H2,1-2,4H3/b13-7+,16-10-,17-5+/t18-,19+,20+/m1/s1 |
| Smiles | C/C=C(\COC(=O)C)/C(=O)OC/C/1=C\[C@H]([C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codium Fragile (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients