Chiapenine ES-II
PubChem CID: 11491470
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| Compound Synonyms | Chiapenine ES-II, ((1S,3R,18S,19R,20R,21S,22S,24R,25R,26S)-22,25-diacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo(16.7.1.01,21.03,24.07,12)hexacosa-7(12),8,10-trien-19-yl) benzoate, (1S,3R,15R,18S,19R,20R,21S,22S,24R,25S,26S)-22,25-Bis(acetyloxy)-21-((acetyloxy)methyl)-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo(16.7.1.0,.0,.0,)hexacosa-7(12),8,10-trien-19-yl benzoic acid, (1S,3R,15R,18S,19R,20R,21S,22S,24R,25S,26S)-22,25-Bis(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-7(12),8,10-trien-19-yl benzoic acid, [(1S,3R,18S,19R,20R,21S,22S,24R,25R,26S)-22,25-diacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate, CHEMBL510337, 654670-29-8 |
|---|---|
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,18S,19R,20R,21S,22S,24R,25R,26S)-22,25-diacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C46H47NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFNVOEKFHBIHJA-BLEJTOHSSA-N |
| Fcsp3 | 0.4565217391304347 |
| Logs | -3.556 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.418 |
| Compound Name | Chiapenine ES-II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 901.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 901.279 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 901.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.328323276923079 |
| Inchi | InChI=1S/C46H47NO18/c1-24(48)58-23-45-35(61-26(3)50)32(51)31-34(60-25(2)49)46(45)44(6,57)36(33(62-38(52)27-14-9-7-10-15-27)37(45)63-39(53)28-16-11-8-12-17-28)64-41(55)42(4,56)20-19-30-29(18-13-21-47-30)40(54)59-22-43(31,5)65-46/h7-18,21,31,33-37,56-57H,19-20,22-23H2,1-6H3/t31-,33+,34-,35-,36+,37+,42?,43+,44+,45-,46+/m1/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H]([C@H]([C@H]3[C@]([C@@]14[C@@H]([C@@H](C(=O)[C@H]2OC(=O)C)[C@@](O4)(COC(=O)C5=C(CCC(C(=O)O3)(C)O)N=CC=C5)C)OC(=O)C)(C)O)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Chiapensis (Plant) Rel Props:Source_db:cmaup_ingredients