4-[[(2S,4R)-9'-[(3,3-dimethyloxiran-2-yl)methoxy]-4'-methoxy-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
PubChem CID: 10974049
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[[(2S,4R)-9'-[(3,3-dimethyloxiran-2-yl)methoxy]-4'-methoxy-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C33H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRTKMJLCDXUEAE-CQOZMCDLSA-N |
| Fcsp3 | 0.3636363636363636 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 4-[[(2S,4R)-9'-[(3,3-dimethyloxiran-2-yl)methoxy]-4'-methoxy-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.179 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 602.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 602.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.682770400000002 |
| Inchi | InChI=1S/C33H30O11/c1-31(2)23(41-31)15-39-30-28-20(10-13-37-28)26(35-5)19-8-11-33(43-29(19)30)42-24(32(3,4)44-33)16-38-27-17-6-7-25(34)40-22(17)14-21-18(27)9-12-36-21/h6-14,23-24H,15-16H2,1-5H3/t23?,24-,33-/m1/s1 |
| Smiles | CC1([C@H](O[C@]2(O1)C=CC3=C(C4=C(C(=C3O2)OCC5C(O5)(C)C)OC=C4)OC)COC6=C7C=CC(=O)OC7=CC8=C6C=CO8)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients