[(1S,4S,5R,6S,8R,9R,13S,16S,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID: 44363340
Connections displayed (default: 10).
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4S,5R,6S,8R,9R,13S,16S,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C38H50N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPWQJEONCUFCOR-QQDAUNKRSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -4.364 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.434 |
| Compound Name | [(1S,4S,5R,6S,8R,9R,13S,16S,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 710.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.341 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 710.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.263349023529412 |
| Inchi | InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/t19-,22+,23?,25-,26-,28?,29-,30?,31-,34?,35-,36+,37-,38-/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34C2[C@@H]([C@](C31)([C@]5(C[C@@H]([C@H]6CC4C5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients