[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] furan-3-carboxylate
PubChem CID: 477604
Connections displayed (default: 10).
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| Topological Polar Surface Area | 266.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C41H47NO19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNEDHZAREXFCLQ-DXMVGZJGSA-N |
| Fcsp3 | 0.5853658536585366 |
| Logs | -3.931 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.056 |
| Compound Name | [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] furan-3-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 | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.130195622950819 |
| Inchi | InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(59-36(49)25-12-14-52-15-25)34(58-24(7)47)40(17-53-20(3)43)33(57-23(6)46)29(55-21(4)44)27-31(56-22(5)45)41(40,39(32,9)51)61-38(27,8)16-54-37(50)26-11-10-13-42-28(18)26/h10-15,18-19,27,29-34,51H,16-17H2,1-9H3/t18-,19-,27+,29+,30-,31+,32-,33+,34-,38-,39?,40+,41-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3(C2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=COC=C6)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