[(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14S,15R,16R,17S,18R)-8-acetyloxy-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
PubChem CID: 101939155
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14S,15R,16R,17S,18R)-8-acetyloxy-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C35H49NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGQFJGJYHKQJFM-OOHMBUEHSA-N |
| Fcsp3 | 0.7714285714285715 |
| Logs | -3.337 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.502 |
| Compound Name | [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14S,15R,16R,17S,18R)-8-acetyloxy-11-ethyl-5,14,15-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 675.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 675.325 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 675.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4877864000000023 |
| Inchi | InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)26-25(45-6)23-27(36)35(26,30(46-7)24(38)28(32)39)20-13-33(41)21(44-5)14-34(23,48-17(2)37)22(20)29(33)47-31(40)18-9-11-19(43-4)12-10-18/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21+,22-,23+,24-,25+,26-,27-,28-,29-,30+,32-,33+,34-,35+/m1/s1 |
| Smiles | CCN1C[C@]2([C@H]3[C@H]([C@H]4[C@@H]1[C@@]3([C@@H]5C[C@@]6([C@H](C[C@]4([C@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC(=O)C)OC)O)[C@H]([C@@H]([C@H]2O)O)OC)OC)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycoris Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients