Pordamacrine B
PubChem CID: 44444999
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| Compound Synonyms | pordamacrine B, methyl (1R,3R,4R,14S)-19-hydroxy-18-(hydroxymethyl)-14-methyl-12-azahexacyclo(10.6.1.11,4.010,18.015,19.07,20)icosa-7(20),16-diene-3-carboxylate, methyl (1R,3R,4R,14S)-19-hydroxy-18-(hydroxymethyl)-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icosa-7(20),16-diene-3-carboxylate, CHEMBL252938, 951677-64-8 |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,3R,4R,14S)-19-hydroxy-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 | 1.3 |
| Molecular Formula | C23H31NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KJJSHRRLRCGALL-SZVYSJOGSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -3.649 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.358 |
| Compound Name | Pordamacrine B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 385.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 385.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8196248000000006 |
| Inchi | InChI=1S/C23H31NO4/c1-13-10-24-11-15-5-3-14-4-6-16-17(20(26)28-2)9-22(19(14)16)21(15,12-25)8-7-18(13)23(22,24)27/h7-8,13,15-18,25,27H,3-6,9-12H2,1-2H3/t13-,15?,16-,17-,18?,21?,22-,23?/m1/s1 |
| Smiles | C[C@@H]1CN2CC3CCC4=C5[C@H](CC4)[C@@H](C[C@]56C3(C=CC1C62O)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;npass_chem_all