[(1S,3R,4R,6S)-6-[(Z)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]-methylamino]prop-1-en-2-yl]-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
PubChem CID: 6440420
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| Compound Synonyms | malyngamide I acetate, Slylocheilamide, CHEBI:220135, [(1S,3R,4R,6S)-6-[(Z)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]-methylamino]prop-1-en-2-yl]-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] acetate, 4-Tetradecenamide, N-((2Z)-2-((1S,3R,4R,6S)-4-(acetyloxy)-3-methyl-2-oxo-7-oxabicyclo(4.1.0)hept-1-yl)-3-chloro-2-propenyl)-7-methoxy-N-methyl-, (4E,7S)- |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,3R,4R,6S)-6-[(Z)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]-methylamino]prop-1-en-2-yl]-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C28H44ClNO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBSMCFLXUIGLJN-PMETZGSZSA-N |
| Fcsp3 | 0.75 |
| Logs | -5.116 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.842 |
| Compound Name | [(1S,3R,4R,6S)-6-[(Z)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]-methylamino]prop-1-en-2-yl]-4-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 525.286 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 525.286 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 526.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.290706800000001 |
| Inchi | InChI=1S/C28H44ClNO6/c1-6-7-8-9-11-14-23(34-5)15-12-10-13-16-26(32)30(4)19-22(18-29)28-25(36-28)17-24(35-21(3)31)20(2)27(28)33/h10,12,18,20,23-25H,6-9,11,13-17,19H2,1-5H3/b12-10+,22-18-/t20-,23+,24-,25+,28+/m1/s1 |
| Smiles | CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)/[C@@]12[C@@H](O1)C[C@H]([C@H](C2=O)C)OC(=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