[(19R,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] pyridine-3-carboxylate
PubChem CID: 5315313
Connections displayed (default: 10).
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| Topological Polar Surface Area | 266.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(19R,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] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C42H48N2O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOZDZAAVWCWXHI-XKVHHITMSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.922 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.484 |
| Compound Name | [(19R,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] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 868.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 868.29 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 868.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1390462064516145 |
| Inchi | InChI=1S/C42H48N2O18/c1-20-13-14-28-27(12-10-16-44-28)38(52)55-18-39(7)29-30(56-22(3)46)34(58-24(5)48)41(19-54-21(2)45)35(59-25(6)49)31(60-37(51)26-11-9-15-43-17-26)33(61-36(20)50)40(8,53)42(41,62-39)32(29)57-23(4)47/h9-12,15-17,20,29-35,53H,13-14,18-19H2,1-8H3/t20?,29?,30?,31-,32?,33?,34?,35?,39?,40-,41?,42?/m0/s1 |
| Smiles | CC1CCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C([C@H](C([C@](C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=CN=CC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients