[(1S,5R,6S,8R,9R,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID: 24883642
Connections displayed (default: 10).
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| Topological Polar Surface Area | 144.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,5R,6S,8R,9R,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C36H48N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFXVNXQXPRPLQA-IYDWVGTFSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.488 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.276 |
| Compound Name | [(1S,5R,6S,8R,9R,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.331 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 668.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6898608000000004 |
| Inchi | InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21?,23+,24+,27?,28?,29?,30?,32?,33+,34-,35+,36+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34C2C([C@](C31)([C@]5(C[C@@H]([C@H]6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Lycoctonum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Cashmerianum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:cmaup_ingredients