methyl (1S,9S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
PubChem CID: 163188632
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,9S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZUOSKQRUXOLOBC-JEIZZUFXSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.977 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.514 |
| Compound Name | methyl (1S,9S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0813592307692317 |
| Inchi | InChI=1S/C21H26N2O3/c1-3-14-12-23-11-10-20-16-6-4-5-7-17(16)22-21(20,23)9-8-15(14)19(20,13-24)18(25)26-2/h3-7,15,22,24H,8-13H2,1-2H3/b14-3-/t15-,19-,20-,21-/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@]34[C@@]2(CC[C@@H]1[C@@]3(CO)C(=O)OC)NC5=CC=CC=C45 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients