3
PubChem CID: 102360331
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| Compound Synonyms | CHEMBL4442019, 3, A,5, A-Tetrahydrodeoxycordifoline lactam, 38495-77-1 |
|---|---|
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,12S,18S,19R,20S)-19-ethenyl-14-oxo-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaene-12-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C27H30N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUCVPZILWXKQCX-UKGWOYTASA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -2.612 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.326 |
| Compound Name | 3, A,5, A-Tetrahydrodeoxycordifoline lactam |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.19 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.069723430769232 |
| Inchi | InChI=1S/C27H30N2O10/c1-2-11-13-7-17-20-14(12-5-3-4-6-16(12)28-20)8-18(25(35)36)29(17)24(34)15(13)10-37-26(11)39-27-23(33)22(32)21(31)19(9-30)38-27/h2-6,10-11,13,17-19,21-23,26-28,30-33H,1,7-9H2,(H,35,36)/t11-,13+,17+,18+,19-,21-,22+,23-,26+,27+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2C[C@H]3C4=C(C[C@H](N3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O)C6=CC=CC=C6N4 |
| 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