(7R,8S,7 R,8 R)-(+)-7-Acetyl-5-methoxypicropodophyllin
PubChem CID: 636677
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| Compound Synonyms | CHEMBL453819, (7R,8S,7 R,8 R)-(+)-7 -Acetyl-5 -methoxypicropodophyllin, (5R,5aR,8aS,9R)-10-methoxy-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl rel-acetate, Acetic acid 10-methoxy-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester, furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-(acetyloxy)-5,8,8a,9-tetrahydro-4-methoxy-5-(3,4,5-trimethoxyphenyl)-, (5R,5aS,8aR,9R)-, InChI=1/C25H26O10/c1-11(26)35-21-13-8-17-23(34-10-33-17)24(31-5)19(13)18(20-14(21)9-32-25(20)27)12-6-15(28-2)22(30-4)16(7-12)29-3/h6-8,14,18,20-21H,9-10H2,1-5H3/t14-,18+,20+,21-/m0/s |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(5R,5aS,8aR,9R)-4-methoxy-6-oxo-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C25H26O10 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YYMZKKXIDKRNCK-XVPDYNCKSA-N |
| Fcsp3 | 0.44 |
| Logs | -3.61 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.291 |
| Compound Name | (7R,8S,7 R,8 R)-(+)-7-Acetyl-5-methoxypicropodophyllin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.260646885714288 |
| Inchi | InChI=1S/C25H26O10/c1-11(26)35-21-13-8-17-23(34-10-33-17)24(31-5)19(13)18(20-14(21)9-32-25(20)27)12-6-15(28-2)22(30-4)16(7-12)29-3/h6-8,14,18,20-21H,9-10H2,1-5H3/t14-,18+,20+,21-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2COC(=O)[C@H]2[C@@H](C3=C(C4=C(C=C13)OCO4)OC)C5=CC(=C(C(=C5)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hernandia Ovigera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all