methyl (1S,3S,4R,9R,10S,11S)-9-hydroxy-2'-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[12-oxa-7-azatricyclo[8.4.0.03,7]tetradec-13-ene-4,3'-1H-indole]-14-carboxylate
PubChem CID: 155537710
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| Compound Synonyms | CHEMBL4475815 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1S,3S,4R,9R,10S,11S)-9-hydroxy-2'-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[12-oxa-7-azatricyclo[8.4.0.03,7]tetradec-13-ene-4,3'-1H-indole]-14-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C27H34N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHOUPKDCSJLDHY-BAAYYONYSA-N |
| Fcsp3 | 0.6296296296296297 |
| Logs | -2.683 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.105 |
| Compound Name | methyl (1S,3S,4R,9R,10S,11S)-9-hydroxy-2'-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[12-oxa-7-azatricyclo[8.4.0.03,7]tetradec-13-ene-4,3'-1H-indole]-14-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.216 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3403464000000023 |
| Inchi | InChI=1S/C27H34N2O11/c1-37-23(35)13-11-38-24(40-25-22(34)21(33)20(32)17(10-30)39-25)19-12(13)8-18-27(6-7-29(18)9-16(19)31)14-4-2-3-5-15(14)28-26(27)36/h2-5,11-12,16-22,24-25,30-34H,6-10H2,1H3,(H,28,36)/t12-,16+,17-,18+,19+,20-,21+,22-,24+,25+,27-/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3[C@@]4(CCN3C[C@@H]2O)C5=CC=CC=C5NC4=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients