Formosadimer B
PubChem CID: 11498485
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| Compound Synonyms | Formosadimer B, (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-ol, (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-ol, 875767-72-9 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| 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-ol |
| Prediction Hob | 0.0 |
| Xlogp | 13.4 |
| Molecular Formula | C46H68O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVENDBLQCBPCGR-RQBKSZSXSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -7.541 |
| Rotatable Bond Count | 11.0 |
| Logd | 6.916 |
| Compound Name | Formosadimer B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 684.512 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 684.512 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 685.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.9556852 |
| Inchi | InChI=1S/C46H68O4/c1-12-13-22-48-23-24-49-40-34-26-32(29(2)3)37(47)27-36(34)46(11)21-15-19-44(8,9)42(46)41(40)50-38-28-35-31(25-33(38)30(4)5)16-17-39-43(6,7)18-14-20-45(35,39)10/h16-17,25-30,39-42,47H,12-15,18-24H2,1-11H3/t39-,40-,41-,42-,45+,46+/m0/s1 |
| Smiles | CCCCOCCO[C@@H]1[C@@H]([C@@H]2[C@](CCCC2(C)C)(C3=CC(=C(C=C13)C(C)C)O)C)OC4=C(C=C5C=C[C@@H]6[C@@](C5=C4)(CCCC6(C)C)C)C(C)C |
| Nring | 6.0 |
| 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