Formosadimer C
PubChem CID: 11686328
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| Compound Synonyms | Formosadimer C, [(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate, ((4bS,8aS,9R,10S)-9-(((4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy)-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 13.5 |
| Molecular Formula | C48H70O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAHJZMSYESKORP-QAIXCKTQSA-N |
| Fcsp3 | 0.6875 |
| Logs | -6.559 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.81 |
| Compound Name | Formosadimer C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 726.522 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.522 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 727.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.14356176981132 |
| Inchi | InChI=1S/C48H70O5/c1-13-14-23-50-24-25-51-42-36-27-35(31(4)5)39(52-32(6)49)29-38(36)48(12)22-16-20-46(9,10)44(48)43(42)53-40-28-37-33(26-34(40)30(2)3)17-18-41-45(7,8)19-15-21-47(37,41)11/h17-18,26-31,41-44H,13-16,19-25H2,1-12H3/t41-,42-,43-,44-,47+,48+/m0/s1 |
| Smiles | CCCCOCCO[C@@H]1[C@@H]([C@@H]2[C@](CCCC2(C)C)(C3=CC(=C(C=C13)C(C)C)OC(=O)C)C)OC4=C(C=C5C=C[C@@H]6[C@@](C5=C4)(CCCC6(C)C)C)C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calocedrus Macrolepis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glaucium Oxylobum (Plant) Rel Props:Source_db:cmaup_ingredients