Picropodophyllin-1-ethyl ether
PubChem CID: 129404
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| Compound Synonyms | Picropodophyllin-1-ethyl ether, 106709-55-1, DTXSID10147738, (5R-(5alpha,5aalpha,8aalpha,9alpha))-9-Ethoxy-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-ethoxy-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5aalpha,8aalpha,9alpha))-, (5R,5aR,8aS,9R)-5-ethoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one, DTXCID6070229 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5R,5aR,8aS,9R)-5-ethoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C24H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | STGBBEULPHACPI-RGXPITOMSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -4.46 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.992 |
| Compound Name | Picropodophyllin-1-ethyl ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 442.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.298076800000001 |
| Inchi | InChI=1S/C24H26O8/c1-5-29-22-14-9-17-16(31-11-32-17)8-13(14)20(21-15(22)10-30-24(21)25)12-6-18(26-2)23(28-4)19(7-12)27-3/h6-9,15,20-22H,5,10-11H2,1-4H3/t15-,20+,21+,22-/m0/s1 |
| Smiles | CCO[C@@H]1[C@H]2COC(=O)[C@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Nitens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients