[(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-23,25-diacetyloxy-19,20,22,26-tetrahydroxy-21-(hydroxymethyl)-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-15-yl] furan-3-carboxylate
PubChem CID: 122177283
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3314702 |
|---|---|
| Topological Polar Surface Area | 268.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-23,25-diacetyloxy-19,20,22,26-tetrahydroxy-21-(hydroxymethyl)-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-15-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C35H41NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGMLQEJTURHNRT-XYFWFBGBSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.243 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.366 |
| Compound Name | [(1S,3R,15S,18S,19R,20R,21S,22S,23R,24R,25R,26S)-23,25-diacetyloxy-19,20,22,26-tetrahydroxy-21-(hydroxymethyl)-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-15-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 747.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 747.237 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 747.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.553243505660378 |
| Inchi | InChI=1S/C35H41NO17/c1-16(38)49-23-21-26(50-17(2)39)35-33(5,46)27(22(40)24(41)34(35,14-37)25(23)42)51-30(45)31(3,52-28(43)18-9-12-47-13-18)10-8-20-19(7-6-11-36-20)29(44)48-15-32(21,4)53-35/h6-7,9,11-13,21-27,37,40-42,46H,8,10,14-15H2,1-5H3/t21-,22-,23-,24+,25-,26-,27+,31+,32+,33+,34+,35+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@H]([C@]34[C@@]([C@H]([C@@H]([C@@H]([C@]3([C@@H]1O)CO)O)O)OC(=O)[C@@](CCC5=C(C=CC=N5)C(=O)OC[C@@]2(O4)C)(C)OC(=O)C6=COC=C6)(C)O)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients