Malyngamide S
PubChem CID: 643654
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| Compound Synonyms | Malyngamide S, (E,7S)-N-[(E)-3-chloro-2-[(1R,2R,3S)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxocyclohexyl]prop-2-enyl]-7-methoxydodec-4-enamide, CHEMBL523553, YISCQTHSBLSJHQ-JLKVJSSTSA-, NSC721610, NSC-721610, InChI=1/C26H42ClNO5/c1-7-8-10-13-20(33-6)14-11-9-12-15-21(29)28-17-19(16-27)22-24(31)25(3,4)23(30)18(2)26(22,5)32/h9,11,16,18,20,22,32H,7-8,10,12-15,17H2,1-6H3,(H,28,29)/b11-9+,19-16-/t18-,20+,22+,26-/m1/s1 |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E,7S)-N-[(E)-3-chloro-2-[(1R,2R,3S)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxocyclohexyl]prop-2-enyl]-7-methoxydodec-4-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C26H42ClNO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YISCQTHSBLSJHQ-JLKVJSSTSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -1.905 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.951 |
| Compound Name | Malyngamide S |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 483.275 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 483.275 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.221477400000001 |
| Inchi | InChI=1S/C26H42ClNO5/c1-7-8-10-13-20(33-6)14-11-9-12-15-21(29)28-17-19(16-27)22-24(31)25(3,4)23(30)18(2)26(22,5)32/h9,11,16,18,20,22,32H,7-8,10,12-15,17H2,1-6H3,(H,28,29)/b11-9+,19-16-/t18-,20+,22+,26-/m1/s1 |
| Smiles | CCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/[C@H]1C(=O)C(C(=O)[C@H]([C@@]1(C)O)C)(C)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all