Formosadimer A
PubChem CID: 11563385
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| Compound Synonyms | Formosadimer A, (4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aS,9S,10R,10aS)-10-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol |
| Prediction Hob | 0.0 |
| Xlogp | 12.0 |
| Molecular Formula | C41H58O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQIWLIFQYJYGHM-OKDLLEDBSA-N |
| Fcsp3 | 0.6585365853658537 |
| Logs | -7.462 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.69 |
| Compound Name | Formosadimer A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.439 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 598.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.016572581818185 |
| Inchi | InChI=1S/C41H58O3/c1-24(2)27-20-26-14-15-34-38(5,6)16-12-18-40(34,9)30(26)22-33(27)44-36-35(42)29-21-28(25(3)4)32(43-11)23-31(29)41(10)19-13-17-39(7,8)37(36)41/h14-15,20-25,34-37,42H,12-13,16-19H2,1-11H3/t34-,35-,36-,37-,40+,41+/m0/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)C=C[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4[C@H](C5=CC(=C(C=C5[C@@]6([C@@H]4C(CCC6)(C)C)C)OC)C(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glaucium Oxylobum (Plant) Rel Props:Source_db:cmaup_ingredients