(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-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
PubChem CID: 155526920
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| Compound Synonyms | CHEMBL4459340 |
|---|---|
| Topological Polar Surface Area | 224.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| 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-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Is Pains | True |
| Molecular Formula | C32H40N2O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GZLRJKSLZYEIRY-ZOJHWHDTSA-N |
| Fcsp3 | 0.59375 |
| Rotatable Bond Count | 7.0 |
| 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-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.253 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 660.253 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 660.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.872474727659576 |
| Inchi | InChI=1S/C32H40N2O13/c1-2-13-16-9-19-22-15(14-5-3-4-6-18(14)33-22)7-8-34(19)29(42)17(16)12-43-30(13)47-32-28(26(40)24(38)21(11-36)45-32)46-31-27(41)25(39)23(37)20(10-35)44-31/h2-6,12-13,16,19-21,23-28,30-33,35-41H,1,7-11H2/t13-,16+,19-,20-,21-,23-,24-,25+,26+,27-,28-,30+,31+,32+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2C[C@@H]3C4=C(CCN3C(=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)C7=CC=CC=C7N4 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients