CID 73355775
PubChem CID: 73355775
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3037800, SCHEMBL24906653 |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,10S,13S,16S,19S)-16-benzyl-11,14-dimethyl-3-(2-methylpropyl)-10,13-di(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 | 4.1 |
| Molecular Formula | C35H53N5O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTZWJENDDHDLIV-HXSXYBSHSA-N |
| Fcsp3 | 0.6571428571428571 |
| Logs | -3.92 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.407 |
| Compound Name | CID 73355775 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 655.394 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 655.394 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 655.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.471157485106384 |
| Inchi | InChI=1S/C35H53N5O7/c1-21(2)19-27-34(45)40-18-12-15-26(40)31(42)37-25(20-24-13-10-9-11-14-24)33(44)39(8)30(23(5)6)35(46)38(7)29(22(3)4)32(43)36-17-16-28(41)47-27/h9-11,13-14,21-23,25-27,29-30H,12,15-20H2,1-8H3,(H,36,43)(H,37,42)/t25-,26-,27-,29-,30-/m0/s1 |
| Smiles | CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)O1)C(C)C)C)C(C)C)C)CC3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vachellia Karroo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all