(3S,6S,9S,12S,13S,16R,19R)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
PubChem CID: 163063090
Connections displayed (default: 10).
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,6S,9S,12S,13S,16R,19R)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C36H57BrN4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQYHDSHIIDYSSP-OWCZDTJQSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.789 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.418 |
| Compound Name | (3S,6S,9S,12S,13S,16R,19R)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 752.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 752.336 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 753.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.4299112 |
| Inchi | InChI=1S/C36H57BrN4O8/c1-20(2)27-33(44)40(11)29(22(5)6)36(47)49-30(23(7)8)34(45)41-19-15-16-25(41)32(43)39(10)28(21(3)4)35(46)48-26(17-13-12-14-18-37)24(9)31(42)38-27/h20-30H,12-13,15-17,19H2,1-11H3,(H,38,42)/t24-,25+,26-,27-,28+,29-,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H](OC(=O)[C@H](N(C(=O)[C@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](NC1=O)C(C)C)C)C(C)C)C(C)C)C)C(C)C)CCCC#CBr |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ammopiptanthus Mongolicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lespedeza Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients