(1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione
PubChem CID: 155511080
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| Compound Synonyms | CHEMBL4435113 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C26H28N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUPAHFLDVRBILF-FWKQBIDJSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -3.767 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.025 |
| Compound Name | (1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.174 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 528.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3058236421052647 |
| Inchi | InChI=1S/C26H28N2O10/c1-2-11-13-6-17-19-14(20(31)12-4-3-10(30)5-16(12)27-19)7-28(17)24(35)15(13)9-36-25(11)38-26-23(34)22(33)21(32)18(8-29)37-26/h2-5,9,11,13,17-18,21-23,25-26,29-30,32-34H,1,6-8H2,(H,27,31)/t11-,13+,17-,18-,21-,22+,23-,25+,26+/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(=O)C6=C(N4)C=C(C=C6)O |
| 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