Bipolahydroquinone B
PubChem CID: 145721083
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| Compound Synonyms | Bipolahydroquinone B, 1-[(1R,12S,13S,14R,17R,19R)-10,12-dihydroxy-17-(2-hydroxypropan-2-yl)-1,14-dimethyl-2,5,18-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,6,8,10-tetraen-7-yl]-2-methylbutan-1-one, 1-((1R,12S,13S,14R,17R,19R)-10,12-dihydroxy-17-(2-hydroxypropan-2-yl)-1,14-dimethyl-2,5,18-trioxapentacyclo(11.8.0.03,11.04,8.014,19)henicosa-3,6,8,10-tetraen-7-yl)-2-methylbutan-1-one, CHEMBL4527860, CHEBI:224620 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 1-[(1R,12S,13S,14R,17R,19R)-10,12-dihydroxy-17-(2-hydroxypropan-2-yl)-1,14-dimethyl-2,5,18-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,6,8,10-tetraen-7-yl]-2-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C28H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXFWORVXCSJJAD-DYPPFNBKSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -3.798 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.982 |
| Compound Name | Bipolahydroquinone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.303236714285716 |
| Inchi | InChI=1S/C28H38O7/c1-7-14(2)21(30)16-13-33-23-15(16)12-17(29)20-22(31)25-27(5)10-8-18(26(3,4)32)34-19(27)9-11-28(25,6)35-24(20)23/h12-14,18-19,22,25,29,31-32H,7-11H2,1-6H3/t14?,18-,19-,22-,25-,27+,28-/m1/s1 |
| Smiles | CCC(C)C(=O)C1=COC2=C3C(=C(C=C12)O)[C@H]([C@@H]4[C@]5(CC[C@@H](O[C@@H]5CC[C@]4(O3)C)C(C)(C)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients