[(2R,3R,4R,5S,6S,8R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-hydroxybenzoate
PubChem CID: 5317547
Connections displayed (default: 10).
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| Topological Polar Surface Area | 153.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3R,4R,5S,6S,8R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C34H47NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVKMBKHFCUAPIJ-XROMYFKOSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -2.489 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.476 |
| Compound Name | [(2R,3R,4R,5S,6S,8R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 645.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 645.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 645.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7811469391304366 |
| Inchi | InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)21(38)12-22(42-4)34-20-13-32(40)23(43-5)14-33(46-17(2)36,25(28(34)35)26(44-6)27(31)34)24(20)29(32)45-30(39)18-8-10-19(37)11-9-18/h8-11,20-29,37-38,40H,7,12-16H2,1-6H3/t20-,21?,22?,23+,24-,25?,26?,27-,28?,29-,31+,32+,33-,34?/m1/s1 |
| Smiles | CCN1C[C@]2([C@H]3C(C4C1C3([C@@H]5C[C@@]6([C@H](C[C@]4([C@H]5[C@H]6OC(=O)C7=CC=C(C=C7)O)OC(=O)C)OC)O)C(CC2O)OC)OC)COC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Geniculatum (Plant) Rel Props:Source_db:cmaup_ingredients