[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5aS,6S,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
PubChem CID: 163064540
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5aS,6S,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C26H32N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQNBYWJZUKFSFE-XNUDUHDLSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.646 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.047 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aS,5aS,6S,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.211 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 516.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7914410000000016 |
| Inchi | InChI=1S/C26H32N2O9/c1-12-14-9-28-7-6-26(16-4-2-3-5-17(16)27-25(26)34)19(28)8-13(14)15(11-35-12)23(33)37-24-22(32)21(31)20(30)18(10-29)36-24/h2-5,11-14,18-22,24,29-32H,6-10H2,1H3,(H,27,34)/t12-,13-,14+,18+,19-,20+,21-,22+,24-,26-/m0/s1 |
| Smiles | C[C@H]1[C@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6NC4=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients