[(1S,4S,5S,6S,8R,9R,10R,13S,16S,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-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: 73348771
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| Compound Synonyms | CHEMBL2373455 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,4S,5S,6S,8R,9R,10R,13S,16S,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-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 | 0.5 |
| Molecular Formula | C37H48N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFEZGPKGGQWAER-CIIXERKASA-N |
| Fcsp3 | 0.7297297297297297 |
| Logs | -4.058 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.046 |
| Compound Name | [(1S,4S,5S,6S,8R,9R,10R,13S,16S,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-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 | 696.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.326 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 696.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9102228000000006 |
| Inchi | InChI=1S/C37H48N2O11/c1-6-38-16-34(17-49-32(44)20-9-7-8-10-23(20)39-26(41)13-18(2)31(39)43)12-11-25(47-4)36-22-14-21-24(50-19(3)40)15-35(45,27(22)28(21)42)37(46,33(36)38)30(48-5)29(34)36/h7-10,18,21-22,24-25,27-30,33,42,45-46H,6,11-17H2,1-5H3/t18-,21+,22?,24-,25-,27?,28-,29?,30-,33+,34-,35+,36-,37-/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]6O)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