(5S)-3-methoxy-2-methyl-5-[(7S)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]-1,5,6,7-tetrahydroquinoline-4,8-dione
PubChem CID: 21605928
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5S)-3-methoxy-2-methyl-5-[(7S)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]-1,5,6,7-tetrahydroquinoline-4,8-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C25H39NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYDTZHBLMHSFMI-BGZJRAGCSA-N |
| Fcsp3 | 0.76 |
| Logs | -3.653 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.127 |
| Compound Name | (5S)-3-methoxy-2-methyl-5-[(7S)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]-1,5,6,7-tetrahydroquinoline-4,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 497.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 497.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 497.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.316684142857144 |
| Inchi | InChI=1S/C25H39NO9/c1-13(34-25-23(32)22(31)20(29)17(12-27)35-25)8-6-4-5-7-9-15-10-11-16(28)19-18(15)21(30)24(33-3)14(2)26-19/h13,15,17,20,22-23,25,27,29,31-32H,4-12H2,1-3H3,(H,26,30)/t13-,15-,17+,20+,22-,23+,25+/m0/s1 |
| Smiles | CC1=C(C(=O)C2=C(N1)C(=O)CC[C@@H]2CCCCCC[C@H](C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Passiflora Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients