[(3aR,4R,6E,8R,10E,11aR)-8-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
PubChem CID: 163039376
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,6E,8R,10E,11aR)-8-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C22H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DLSZRADAIUXWLF-OCEDBXPTSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.357 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.617 |
| Compound Name | [(3aR,4R,6E,8R,10E,11aR)-8-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.3565396000000014 |
| Inchi | InChI=1S/C22H28O8/c1-12-7-17(28-15(4)25)8-13(2)10-19(30-22(27)16(11-24)5-6-23)20-14(3)21(26)29-18(20)9-12/h5,8-9,17-20,23-24H,3,6-7,10-11H2,1-2,4H3/b12-9+,13-8+,16-5+/t17-,18-,19-,20+/m1/s1 |
| Smiles | C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/[C@@H](C1)OC(=O)C)/C)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycoris Squamigera (Plant) Rel Props:Source_db:cmaup_ingredients