methyl (21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate
PubChem CID: 24884058
Connections displayed (default: 10).
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| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 996.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C28H34N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMFFLLFNTUNPOB-UPLKNJQJSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -2.358 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.319 |
| Compound Name | methyl (21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.226 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.303096230769232 |
| Inchi | InChI=1S/C28H34N2O9/c1-36-25(35)17-12-37-26(39-27-23(34)22(33)21(32)19(11-31)38-27)20-13-8-28(9-16(17)20)24-15(6-7-30(28)10-13)14-4-2-3-5-18(14)29-24/h2-5,12-13,16,19-23,26-27,29,31-34H,6-11H2,1H3/t13?,16-,19-,20?,21-,22+,23-,26?,27+,28?/m1/s1 |
| Smiles | COC(=O)C1=COC(C2[C@@H]1CC34CC2CN3CCC5=C4NC6=CC=CC=C56)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liriodendron Tulipifera (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients