dimethyl (16R)-11-[(1R)-1-hydroxyethyl]-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-dicarboxylate
PubChem CID: 162876679
Connections displayed (default: 10).
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | dimethyl (16R)-11-[(1R)-1-hydroxyethyl]-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-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C32H26N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWQICGUFPUFQSL-HZPDHXFCSA-N |
| Fcsp3 | 0.1875 |
| Logs | -6.445 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.968 |
| Compound Name | dimethyl (16R)-11-[(1R)-1-hydroxyethyl]-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-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.19 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.429882892682928 |
| Inchi | InChI=1S/C32H26N4O5/c1-15-17-8-5-12-22-30(17)36(23-13-7-10-19(27(23)34-22)31(38)40-3)24-14-20(32(39)41-4)28-29(25(15)24)35-26-18(16(2)37)9-6-11-21(26)33-28/h5-16,34,37H,1-4H3/t15-,16-/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)OC)[C@@H](C)O)C(=O)OC |
| Nring | 7.0 |
| 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