Picropodophyllin-4-O-
PubChem CID: 10919696
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| Compound Synonyms | Picropodophyllin-4-O-, A-D-glucopyranosyl-(1 inverted exclamation marku6)-, A-D-glucopyranoside, CHEMBL1778164, HY-N12035, CS-0890747, Picropodophyllin-4-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranoside, 619296-83-2 |
|---|---|
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (5R,5aR,8aS,9R)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C34H42O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHMZLRFGDPKVBR-FXQJJEIKSA-N |
| Fcsp3 | 0.6176470588235294 |
| Logs | -2.044 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.088 |
| Compound Name | Picropodophyllin-4-O-, A-D-glucopyranosyl-(1 inverted exclamation marku6)-, A-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.237 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 738.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.840759630769235 |
| Inchi | InChI=1S/C34H42O18/c1-43-18-4-12(5-19(44-2)31(18)45-3)22-13-6-16-17(49-11-48-16)7-14(13)30(15-9-46-32(42)23(15)22)52-34-29(41)27(39)25(37)21(51-34)10-47-33-28(40)26(38)24(36)20(8-35)50-33/h4-7,15,20-30,33-41H,8-11H2,1-3H3/t15-,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30-,33+,34-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
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