5(S)-5-Carbomethoxystrictosidine
PubChem CID: 101998586
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| Compound Synonyms | 5(S)-5-Carbomethoxystrictosidine, 107783-69-7, CHEMBL4458525 |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,3S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C29H36N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDCXDLDKQKBOES-XOMSRXTOSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -4.411 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.347 |
| Compound Name | 5(S)-5-Carbomethoxystrictosidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.232 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 588.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3407534285714298 |
| Inchi | InChI=1S/C29H36N2O11/c1-4-13-15(9-19-22-16(10-20(30-19)27(37)39-3)14-7-5-6-8-18(14)31-22)17(26(36)38-2)12-40-28(13)42-29-25(35)24(34)23(33)21(11-32)41-29/h4-8,12-13,15,19-21,23-25,28-35H,1,9-11H2,2-3H3/t13-,15+,19+,20+,21-,23-,24+,25-,28+,29+/m1/s1 |
| Smiles | COC(=O)[C@@H]1CC2=C([C@@H](N1)C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)NC5=CC=CC=C25 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients