(16R)-11-[(1S)-1-(2-hydroxy-6-methylbenzoyl)oxyethyl]-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid
PubChem CID: 163065057
Connections displayed (default: 10).
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| Topological Polar Surface Area | 162.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (16R)-11-[(1S)-1-(2-hydroxy-6-methylbenzoyl)oxyethyl]-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C38H28N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFEIYIBAKOKKBK-MOPGFXCFSA-N |
| Fcsp3 | 0.131578947368421 |
| Logs | -3.481 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.075 |
| Compound Name | (16R)-11-[(1S)-1-(2-hydroxy-6-methylbenzoyl)oxyethyl]-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.196 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.196 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 652.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.38377590612245 |
| Inchi | InChI=1S/C38H28N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19,40,43H,1-3H3,(H,44,45)(H,46,47)/t18-,19+/m1/s1 |
| Smiles | C[C@@H]1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)[C@H](C)OC(=O)C8=C(C=CC=C8O)C)C(=O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients