(1R,18S,19R,20S)-18-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione
PubChem CID: 155538566
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| Compound Synonyms | CHEMBL4476632 |
|---|---|
| Topological Polar Surface Area | 257.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,18S,19R,20S)-18-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C32H38N2O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CEKYTHRKKHWRFP-JOXYYQGUSA-N |
| Fcsp3 | 0.5625 |
| Logs | -2.74 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.395 |
| Compound Name | (1R,18S,19R,20S)-18-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 690.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 690.227 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 690.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0613814081632666 |
| Inchi | InChI=1S/C32H38N2O15/c1-2-12-14-6-18-21-15(22(38)13-4-3-11(37)5-17(13)33-21)7-34(18)29(44)16(14)10-45-30(12)49-32-28(26(42)24(40)20(9-36)47-32)48-31-27(43)25(41)23(39)19(8-35)46-31/h2-5,10,12,14,18-20,23-28,30-32,35-37,39-43H,1,6-9H2,(H,33,38)/t12-,14+,18-,19-,20-,23-,24-,25+,26+,27-,28-,30+,31+,32+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2C[C@@H]3C4=C(CN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)C7=C(N4)C=C(C=C7)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients