[(1S,5R,8R,12R,16S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID: 42622686
Connections displayed (default: 10).
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| Topological Polar Surface Area | 122.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,5R,8R,12R,16S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C38H50N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOWWOODYPWDWOJ-HKFSVECXSA-N |
| Fcsp3 | 0.7631578947368421 |
| Logs | -4.14 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.73 |
| Compound Name | [(1S,5R,8R,12R,16S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.347 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.347 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 694.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.805196400000002 |
| Inchi | InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23?,25?,26?,28?,29?,30?,31?,34?,35+,36-,37+,38+/m1/s1 |
| Smiles | CCN1C[C@@]2(CCC([C@@]34C2C([C@]5(C31)[C@]6(CC([C@H]7CC4C6C7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Delphinium Elatum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Luffa Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients