Chiapenine ES-I
PubChem CID: 11182206
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| Compound Synonyms | Chiapenine ES-I, ((1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-22,23,25-triacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-15,26-dihydroxy-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) benzoate, (1R,3R,15S,18S,19S,20S,21S,22R,23R,24S,25R,26S)-22,23,25-Tris(acetyloxy)-21-((acetyloxy)methyl)-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo(16.7.1.0,.0,.0,)hexacosa-7(12),8,10-trien-19-yl benzoic acid, (1R,3R,15S,18S,19S,20S,21S,22R,23R,24S,25R,26S)-22,23,25-Tris(acetyloxy)-21-[(acetyloxy)methyl]-20-(benzoyloxy)-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-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,21R,22S,23R,24R,25R,26S)-22,23,25-triacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-15,26-dihydroxy-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] benzoate, CHEMBL505015, 654670-28-7 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1980.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-22,23,25-triacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-15,26-dihydroxy-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] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C48H51NO19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIADRFASJTYLCV-CSQIADDDSA-N |
| Fcsp3 | 0.4791666666666667 |
| Logs | -3.572 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.504 |
| Compound Name | Chiapenine ES-I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 945.306 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 945.306 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 945.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.737611152941176 |
| Inchi | InChI=1S/C48H51NO19/c1-25(50)60-24-47-38(64-28(4)53)34(62-26(2)51)33-36(63-27(3)52)48(47)46(7,59)37(35(65-40(54)29-15-10-8-11-16-29)39(47)66-41(55)30-17-12-9-13-18-30)67-43(57)44(5,58)21-20-32-31(19-14-22-49-32)42(56)61-23-45(33,6)68-48/h8-19,22,33-39,58-59H,20-21,23-24H2,1-7H3/t33-,34-,35+,36-,37+,38-,39+,44?,45+,46+,47-,48+/m1/s1 |
| Smiles | CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C(CCC7=C(C=CC=N7)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C |
| 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