[(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-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-19-yl] furan-2-carboxylate
PubChem CID: 44583779
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL503640 |
|---|---|
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-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-19-yl] furan-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C41H47NO19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDCVCZSRTIIJSZ-IAVRGAQESA-N |
| Fcsp3 | 0.5853658536585366 |
| Logs | -4.257 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.08 |
| Compound Name | [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-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-19-yl] furan-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 857.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 857.274 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 857.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.356995622950821 |
| Inchi | InChI=1S/C41H47NO19/c1-19-13-14-26-25(11-9-15-42-26)36(49)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-37(50)27-12-10-16-52-27)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-12,15-16,19,28-34,51H,13-14,17-18H2,1-8H3/t19?,28-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1 |
| Smiles | CC1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CC=CO6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients