[(3aR,4S,6Z,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3S)-3,4-dihydroxy-2-methylidenebutanoate
PubChem CID: 162937812
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4S,6Z,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3S)-3,4-dihydroxy-2-methylidenebutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZTDFZLVUIVPZDU-ZWSPDTATSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.179 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.797 |
| Compound Name | [(3aR,4S,6Z,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3S)-3,4-dihydroxy-2-methylidenebutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.9477102000000008 |
| Inchi | InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5-,14-8-/t15-,16+,17-,18-/m1/s1 |
| Smiles | C/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)[C@@H](CO)O)C(=C)C(=O)O2)/CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients