(5S)-3-methoxy-2-methyl-5-[(7S)-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctyl]-5,6,7,8-tetrahydro-1H-quinolin-4-one
PubChem CID: 21605930
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| 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]-5,6,7,8-tetrahydro-1H-quinolin-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C25H41NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAIFDTKGUYHLAI-DBJSYHFJSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.203 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.988 |
| 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]-5,6,7,8-tetrahydro-1H-quinolin-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 483.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 483.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 483.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.731420635294119 |
| Inchi | InChI=1S/C25H41NO8/c1-14(33-25-23(31)22(30)20(28)18(13-27)34-25)9-6-4-5-7-10-16-11-8-12-17-19(16)21(29)24(32-3)15(2)26-17/h14,16,18,20,22-23,25,27-28,30-31H,4-13H2,1-3H3,(H,26,29)/t14-,16-,18+,20+,22-,23+,25+/m0/s1 |
| Smiles | CC1=C(C(=O)C2=C(N1)CCC[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