(20,21,23,24,26-Pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate
PubChem CID: 5315312
Connections displayed (default: 10).
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| Topological Polar Surface Area | 253.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (20,21,23,24,26-pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C39H49NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXMGNBZJAJJMAE-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.14 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.315 |
| Compound Name | (20,21,23,24,26-Pentaacetyloxy-27-hydroxy-3,16,27-trimethyl-6,17-dioxo-2,5,18-trioxa-11-azapentacyclo[17.7.1.01,22.03,25.07,12]heptacosa-7(12),8,10-trien-22-yl)methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 819.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 819.295 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 819.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.689473724137932 |
| Inchi | InChI=1S/C39H49NO18/c1-18-12-10-14-26-25(13-11-15-40-26)35(48)51-16-36(8)27-28(52-20(3)42)32(55-23(6)45)38(17-50-19(2)41)33(56-24(7)46)29(53-21(4)43)31(57-34(18)47)37(9,49)39(38,58-36)30(27)54-22(5)44/h11,13,15,18,27-33,49H,10,12,14,16-17H2,1-9H3 |
| Smiles | CC1CCCC2=C(C=CC=N2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients