[(1S,4S,5R,6S,8R,9R,10R,13S,16S,18S)-4,6-diacetyloxy-11-ethyl-8,9-dihydroxy-16,18-dimethoxy-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: 73356391
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| Compound Synonyms | CHEMBL2373491 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,4S,5R,6S,8R,9R,10R,13S,16S,18S)-4,6-diacetyloxy-11-ethyl-8,9-dihydroxy-16,18-dimethoxy-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 | 1.1 |
| Molecular Formula | C39H50N2O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URQIVYYWPHFPBY-WHYIVOEMSA-N |
| Fcsp3 | 0.717948717948718 |
| Logs | -4.295 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.154 |
| Compound Name | [(1S,4S,5R,6S,8R,9R,10R,13S,16S,18S)-4,6-diacetyloxy-11-ethyl-8,9-dihydroxy-16,18-dimethoxy-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 | 738.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.336 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 738.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.392925784905662 |
| Inchi | InChI=1S/C39H50N2O12/c1-7-40-17-36(18-51-34(46)22-10-8-9-11-25(22)41-28(44)14-19(2)33(41)45)13-12-27(49-5)38-24-15-23-26(52-20(3)42)16-37(47,29(24)30(23)53-21(4)43)39(48,35(38)40)32(50-6)31(36)38/h8-11,19,23-24,26-27,29-32,35,47-48H,7,12-18H2,1-6H3/t19-,23+,24?,26-,27-,29?,30-,31?,32-,35+,36-,37+,38-,39-/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]1[C@@]([C@H](C23)OC)([C@]5(C[C@@H]([C@H]6CC4C5[C@H]6OC(=O)C)OC(=O)C)O)O)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 Delphinium Nuttallianum (Plant) Rel Props:Source_db:cmaup_ingredients