[(1S,3R,15S,18R,19R,20R,21R,22S,23R,24S,25R,26S)-19,22,23-triacetyloxy-21-(acetyloxymethyl)-25,26-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-20-yl] benzoate
PubChem CID: 162909552
Connections displayed (default: 10).
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| Topological Polar Surface Area | 247.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,15S,18R,19R,20R,21R,22S,23R,24S,25R,26S)-19,22,23-triacetyloxy-21-(acetyloxymethyl)-25,26-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-20-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C41H47NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJRDCQWLAILQHR-SCKVIKKESA-N |
| Fcsp3 | 0.5609756097560976 |
| Logs | -4.142 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.025 |
| Compound Name | [(1S,3R,15S,18R,19R,20R,21R,22S,23R,24S,25R,26S)-19,22,23-triacetyloxy-21-(acetyloxymethyl)-25,26-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-20-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 825.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 825.284 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 825.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3265738745762725 |
| Inchi | InChI=1S/C41H47NO17/c1-20-15-16-27-26(14-11-17-42-27)37(50)53-18-38(6)28-29(54-22(3)44)33(56-24(5)46)40(19-52-21(2)43)34(58-36(49)25-12-9-8-10-13-25)30(55-23(4)45)32(57-35(20)48)39(7,51)41(40,59-38)31(28)47/h8-14,17,20,28-34,47,51H,15-16,18-19H2,1-7H3/t20-,28+,29+,30-,31+,32+,33+,34-,38-,39-,40+,41-/m0/s1 |
| Smiles | C[C@H]1CCC2=C(C=CC=N2)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]4O)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C6=CC=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Echinops Grijsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients