Malyngamide N
PubChem CID: 10528184
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| Compound Synonyms | Malyngamide N, (E,7S)-N-[(Z)-3-chloro-2-[(1S,6S)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enyl]-7-methoxy-N-methyltetradec-4-enamide, (E,7S)-N-((Z)-3-chloro-2-((1S,6S)-3-methyl-2-oxo-7-oxabicyclo(4.1.0)hept-3-en-1-yl)prop-2-enyl)-7-methoxy-N-methyltetradec-4-enamide, (E,7S)-N-((Z)-3-chloro-2-((1S,6S)-4-methyl-5-oxo-7-oxabicyclo(4.1.0)hept-3-en-6-yl)prop-2-enyl)-7-methoxy-N-methyltetradec-4-enamide, (E,7S)-N-[(Z)-3-chloro-2-[(1S,6S)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-6-yl]prop-2-enyl]-7-methoxy-N-methyltetradec-4-enamide, (S,E)-N-((Z)-3-chloro-2-((1S,6S)-3-methyl-2-oxo-7-oxabicyclo(4.1.0)hept-3-en-1-yl)allyl)-7-methoxy-N-methyltetradec-4-enamide, (S,E)-N-((Z)-3-chloro-2-((1S,6S)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl)allyl)-7-methoxy-N-methyltetradec-4-enamide, CHEMBL485775, CHEBI:206704, DTXSID701046955 |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E,7S)-N-[(Z)-3-chloro-2-[(1S,6S)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enyl]-7-methoxy-N-methyltetradec-4-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C26H40ClNO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTWGVTHKTLNPTB-SERKONDUSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -5.145 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.997 |
| Compound Name | Malyngamide N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 465.265 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 465.265 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 466.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.264584400000001 |
| Inchi | InChI=1S/C26H40ClNO4/c1-5-6-7-8-10-13-22(31-4)14-11-9-12-15-24(29)28(3)19-21(18-27)26-23(32-26)17-16-20(2)25(26)30/h9,11,16,18,22-23H,5-8,10,12-15,17,19H2,1-4H3/b11-9+,21-18-/t22-,23-,26-/m0/s1 |
| Smiles | CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)/[C@@]12[C@@H](O1)CC=C(C2=O)C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Luvunga Eleutherandra (Plant) Rel Props:Source_db:npass_chem_all