Phrymarolin I
PubChem CID: 442932
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| Compound Synonyms | Phrymarolin I, 38303-95-6, [(3S,3aS,6S,6aR)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)oxy]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate, DTXSID60332011, C10737, ((3S,3aS,6S,6aR)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-((6-methoxy-1,3-benzodioxol-5-yl)oxy)-3,4,6,6a-tetrahydro-1H-furo(3,4-c)furan-3a-yl) acetate, (1S,3AS,4S,6ar)-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-((6-methoxy-2H-1,3-benzodioxol-5-yl)oxy)-hexahydrofuro(3,4-c)furan-3a-yl acetic acid, (1S,3AS,4S,6ar)-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-[(6-methoxy-2H-1,3-benzodioxol-5-yl)oxy]-hexahydrofuro[3,4-c]furan-3a-yl acetic acid, CHEBI:8173, DTXCID10283105, Q27107833 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,3aS,6S,6aR)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)oxy]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C24H24O11 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZGBQEJGNORPNKC-PDLWQGAHSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -5.837 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.047 |
| Compound Name | Phrymarolin I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 488.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 488.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.197273285714288 |
| Inchi | InChI=1S/C24H24O11/c1-12(25)35-24-9-29-22(13-4-17-18(31-10-30-17)5-15(13)26-2)14(24)8-28-23(24)34-21-7-20-19(32-11-33-20)6-16(21)27-3/h4-7,14,22-23H,8-11H2,1-3H3/t14-,22-,23+,24-/m1/s1 |
| Smiles | CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@H]2OC3=C(C=C4C(=C3)OCO4)OC)C5=CC6=C(C=C5OC)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Speranskia Tuberculata (Plant) Rel Props:Source_db:cmaup_ingredients