[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
PubChem CID: 131871818
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C33H47NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLODMDWFVCBBIC-QKPSAAHXSA-N |
| Fcsp3 | 0.7878787878787878 |
| Logs | -4.237 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.636 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 601.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 601.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 601.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.09132521395349 |
| Inchi | InChI=1S/C33H47NO9/c1-7-34-15-31(16-38-2)22(35)13-23(41-5)33-20-12-19-21(40-4)14-32(37,25(29(33)34)27(42-6)28(31)33)24(20)26(19)43-30(36)17-8-10-18(39-3)11-9-17/h8-11,19-29,35,37H,7,12-16H2,1-6H3/t19-,20-,21+,22-,23+,24-,25+,26+,27+,28-,29-,31+,32-,33+/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)O)OC)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Hemsleyanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients