9-[[(2S,4R)-9'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4'-methoxy-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one
PubChem CID: 10886819
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 9-[[(2S,4R)-9'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4'-methoxy-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C34H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTXFYLVSVHJEKX-RDIOQJBUSA-N |
| Fcsp3 | 0.3823529411764705 |
| Logs | -3.564 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.022 |
| Compound Name | 9-[[(2S,4R)-9'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4'-methoxy-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 650.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1824075787234065 |
| Inchi | InChI=1S/C34H34O13/c1-32(2,37)21(35)15-42-31-27-20(11-14-41-27)25(39-6)18-9-12-34(46-29(18)31)45-22(33(3,4)47-34)16-43-30-26-19(10-13-40-26)24(38-5)17-7-8-23(36)44-28(17)30/h7-14,21-22,35,37H,15-16H2,1-6H3/t21-,22-,34-/m1/s1 |
| Smiles | CC1([C@H](O[C@]2(O1)C=CC3=C(C4=C(C(=C3O2)OC[C@H](C(C)(C)O)O)OC=C4)OC)COC5=C6C(=C(C7=C5OC(=O)C=C7)OC)C=CO6)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients