Wilfordinine E
PubChem CID: 71719468
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| Compound Synonyms | Wilfordinine E, ((1S,3R,18S,19R,20R,21R,22R,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo(16.7.1.01,21.03,24.07,12)hexacosa-7(12),8,10-trien-21-yl)methyl acetate, [(1S,3R,18S,19R,20R,21R,22R,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate, CHEMBL2335704 |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,18S,19R,20R,21R,22R,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C38H47NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBUSIRVNFDKLKR-WSSFLUSBSA-N |
| Fcsp3 | 0.6578947368421053 |
| Logs | -3.987 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.927 |
| Compound Name | Wilfordinine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 805.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 805.279 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 805.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.358149336842106 |
| Inchi | InChI=1S/C38H47NO18/c1-17-10-11-24-12-13-39-14-25(24)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h12-14,17,26-32,48H,10-11,15-16H2,1-9H3/t17?,26-,27-,28+,29-,30+,31+,32+,35+,36+,37-,38+/m1/s1 |
| Smiles | CC1CCC2=C(C=NC=C2)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)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