3-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]-4-oxopentanoic acid
PubChem CID: 118723242
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| Compound Synonyms | CHEMBL3359055 |
|---|---|
| Topological Polar Surface Area | 82.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]-4-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C22H28N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWFHBQDCJDLLJP-WOMVVIRKSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.45 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.046 |
| Compound Name | 3-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]-4-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.426008342857143 |
| Inchi | InChI=1S/C22H28N2O4/c1-12(26)14(10-21(27)28)15-8-20-22-16(9-19(23(20)2)17(15)11-25)13-6-4-5-7-18(13)24(22)3/h4-7,14-15,17,19-20,25H,8-11H2,1-3H3,(H,27,28)/t14?,15-,17+,19-,20-/m0/s1 |
| Smiles | CC(=O)C(CC(=O)O)[C@@H]1C[C@H]2C3=C(C[C@@H]([C@@H]1CO)N2C)C4=CC=CC=C4N3C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients