daphnimacropodines D
PubChem CID: 44445324
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| Compound Synonyms | daphnimacropodines D, CHEMBL398761 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 3-[(3R,8R,11S,12R,16S)-12-(hydroxymethyl)-16-methyl-1-azapentacyclo[9.6.1.02,15.03,12.04,8]octadec-4-en-3-yl]propanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C23H35NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QXIYBJSJMAMZDQ-MXBDAMCHSA-N |
| Fcsp3 | 0.8695652173913043 |
| Rotatable Bond Count | 5.0 |
| Compound Name | daphnimacropodines D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 373.262 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 373.262 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 373.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.753729400000001 |
| Inchi | InChI=1S/C23H35NO3/c1-15-12-24-13-17-7-6-16-4-3-5-19(16)23(11-9-20(26)27-2)21(24)18(15)8-10-22(17,23)14-25/h5,15-18,21,25H,3-4,6-14H2,1-2H3/t15-,16-,17-,18?,21?,22-,23+/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CC[C@H]4CCC=C4[C@]5(C2C1CC[C@@]35CO)CCC(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Macropodum (Plant) Rel Props:Source_db:cmaup_ingredients