Isaridine A
PubChem CID: 12111222
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | isaridine A, (10S,13S,16S,19S)-10,16-dibenzyl-11,14-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo(17.3.0)docosane-2,5,9,12,15,18-hexone, (10S,13S,16S,19S)-10,16-dibenzyl-11,14-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone, CHEMBL388055 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (10S,13S,16S,19S)-10,16-dibenzyl-11,14-dimethyl-3-(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C39H53N5O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLYWDCKLTCKHAK-AILSMDFESA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -1.544 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.785 |
| Compound Name | Isaridine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 703.394 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 703.394 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 703.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1795798470588235 |
| Inchi | InChI=1S/C39H53N5O7/c1-25(2)22-32-38(49)44-21-13-18-30(44)36(47)41-29(23-27-14-9-7-10-15-27)37(48)43(6)34(26(3)4)39(50)42(5)31(24-28-16-11-8-12-17-28)35(46)40-20-19-33(45)51-32/h7-12,14-17,25-26,29-32,34H,13,18-24H2,1-6H3,(H,40,46)(H,41,47)/t29-,30-,31-,32?,34-/m0/s1 |
| Smiles | CC(C)CC1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)O1)CC3=CC=CC=C3)C)C(C)C)C)CC4=CC=CC=C4 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all