Pordamacrine A, (rel)-
PubChem CID: 16755947
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| Compound Synonyms | Pordamacrine A, (rel)-, CHEBI:66774, Q27135402, methyl (1R,3R,4R,10S,14R,15S,18R,19S)-15,19-dihydroxy-18-(hydroxymethyl)-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosa-7(20),16-diene-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,3R,4R,10S,14R,15S,18R,19S)-15,19-dihydroxy-18-(hydroxymethyl)-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosa-7(20),16-diene-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C23H31NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | STEHXMPTKMFKML-MXJQEVSQSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -3.505 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.956 |
| Compound Name | Pordamacrine A, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 401.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 401.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 401.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2384186000000006 |
| Inchi | InChI=1S/C23H31NO5/c1-13-10-24-11-15-5-3-14-4-6-16-17(19(26)29-2)9-21(18(14)16)20(15,12-25)7-8-22(13,27)23(21,24)28/h7-8,13,15-17,25,27-28H,3-6,9-12H2,1-2H3/t13-,15-,16-,17-,20-,21-,22+,23+/m1/s1 |
| Smiles | C[C@@H]1CN2C[C@H]3CCC4=C5[C@H](CC4)[C@@H](C[C@]56[C@]3(C=C[C@]1([C@@]62O)O)CO)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Macropodum (Plant) Rel Props:Source_db:cmaup_ingredients